2-(1-benzofuran-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1-benzothiophen-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

C42H38N10O3S3 — CID 143665774

IUPAC2-(1-benzofuran-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1-benzothiophen-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cnccc1N1CCNCC1)c1csc(-c2ccc3occc3c2)n1.O=C(Nc1cnccc1N1CCNCC1)c1csc(-c2ccc3sccc3c2)n1
InChIInChI=1S/C21H19N5O2S.C21H19N5OS2/c2*27-20(24-16-12-23-5-3-18(16)26-8-6-22-7-9-26)17-13-29-21(25-17)15-1-2-19-14(11-15)4-10-28-19/h2*1-5,10-13,22H,6-9H2,(H,24,27)
InChIKeyRGSLFNCIBUDXFK-UHFFFAOYSA-N
MW827.03 g/mol
LogP7.69
Rot. Bonds8

About 2-(1-benzofuran-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1-benzothiophen-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

2-(1-benzofuran-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1-benzothiophen-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 143665774) has the molecular formula C42H38N10O3S3 and a molecular weight of 827.03 g/mol. Its IUPAC name is 2-(1-benzofuran-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1-benzothiophen-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(1-benzofuran-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1-benzothiophen-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
PubChem CID143665774
Molecular FormulaC42H38N10O3S3
Molecular Weight827.03 g/mol
Exact Mass826.23
IUPAC Name2-(1-benzofuran-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1-benzothiophen-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cnccc1N1CCNCC1)c1csc(-c2ccc3occc3c2)n1.O=C(Nc1cnccc1N1CCNCC1)c1csc(-c2ccc3sccc3c2)n1
InChIInChI=1S/C21H19N5O2S.C21H19N5OS2/c2*27-20(24-16-12-23-5-3-18(16)26-8-6-22-7-9-26)17-13-29-21(25-17)15-1-2-19-14(11-15)4-10-28-19/h2*1-5,10-13,22H,6-9H2,(H,24,27)
InChIKeyRGSLFNCIBUDXFK-UHFFFAOYSA-N
XLogP7.69
TPSA153.44 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500827.03
LogP ≤ 57.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 2-(1-benzofuran-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1-benzothiophen-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

2-(5-Benzofuranyl)-N-[4-(1-piperazinyl)-3-pyridinyl]-4-thiazolecarboxamide
CID 25096004
2-(1-benzofuran-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 25096257
4-(1-benzofuran-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide
CID 42605644
tert-butyl N-[(2S)-1-[[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate
CID 44200013
[(2S)-1-[[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamic acid
CID 66910373
5-(1-benzofuran-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)thiophene-2-carboxamide
CID 68167840
tert-butyl N-[1-[[1-[1-benzofuran-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate
CID 74949357
2-(1-benzothiophen-5-yl)-N-[4-[3-[5-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]-1-benzofuran-7-yl]piperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide
CID 126661500
2-[1-[4-[3-[[2-(1-benzofuran-2-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazin-2-yl]indol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 126661517
2-phenyl-N-[2-[2-[5-[4-[(2-piperazin-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]-1-benzofuran-7-yl]piperazin-1-yl]phenyl]-1,3-thiazole-4-carboxamide
CID 126661522
2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-[3-[5-[4-[(2-piperazin-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]-1-benzothiophen-7-yl]piperazin-1-yl]phenyl]-1,3-thiazole-4-carboxamide
CID 126661639
2-(1-benzofuran-5-yl)-N-[2-[3-[5-[4-[(2-piperazin-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]-1-benzothiophen-7-yl]piperazin-1-yl]phenyl]-1,3-thiazole-4-carboxamide
CID 126661654

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1-benzothiophen-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(1-benzofuran-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1-benzothiophen-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (CID 143665774) is 2-(1-benzofuran-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1-benzothiophen-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(1-benzofuran-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1-benzothiophen-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(1-benzofuran-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1-benzothiophen-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is O=C(Nc1cnccc1N1CCNCC1)c1csc(-c2ccc3occc3c2)n1.O=C(Nc1cnccc1N1CCNCC1)c1csc(-c2ccc3sccc3c2)n1.
What is the InChIKey of 2-(1-benzofuran-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1-benzothiophen-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The InChIKey is RGSLFNCIBUDXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S.C21H19N5OS2/c2*27-20(24-16-12-23-5-3-18(16)26-8-6-22-7-9-26)17-13-29-21(25-17)15-1-2-19-14(11-15)4-10-28-19/h2*1-5,10-13,22H,6-9H2,(H,24,27).
What are the key properties of 2-(1-benzofuran-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1-benzothiophen-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
2-(1-benzofuran-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1-benzothiophen-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 827.03 g/mol, XLogP of 7.69, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1-benzothiophen-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 143665774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).