English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

ZPL

Summary

Name:	N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-4-(thiophene-2-carbonyl)piperazine-1-carboxamide
Formula:	C17 H22 N4 O2 S2
Formal charge:	0
Formula weight:	378.512 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-4-(thiophene-2-carbonyl)piperazine-1-carboxamide
OpenEye OEToolkits	2.0.7	~{N}-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-4-thiophen-2-ylcarbonyl-piperazine-1-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1cccs1)N1CCN(CC1)C(=O)NCCc1nc(C)c(C)s1
InChI	InChI	1.06	InChI=1S/C17H22N4O2S2/c1-12-13(2)25-15(19-12)5-6-18-17(23)21-9-7-20(8-10-21)16(22)14-4-3-11-24-14/h3-4,11H,5-10H2,1-2H3,(H,18,23)
InChIKey	InChI	1.06	CIRZRFXLJYMKSE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1sc(CCNC(=O)N2CCN(CC2)C(=O)c3sccc3)nc1C
SMILES	CACTVS	3.385	Cc1sc(CCNC(=O)N2CCN(CC2)C(=O)c3sccc3)nc1C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(sc(n1)CCNC(=O)N2CCN(CC2)C(=O)c3cccs3)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(sc(n1)CCNC(=O)N2CCN(CC2)C(=O)c3cccs3)C

221371

PDB entries from 2024-06-19

PDB statistics

PDBj update info

Contact PDBj

numon