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

C44H42N8O3S3 — CID 143665802

IUPAC2-(1-benzothiophen-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide;2-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccccc1N1CCNCC1)c1csc(-c2ccc3c(c2)CCO3)n1.O=C(Nc1ccccc1N1CCNCC1)c1csc(-c2ccc3sccc3c2)n1
InChIInChI=1S/C22H22N4O2S.C22H20N4OS2/c2*27-21(24-17-3-1-2-4-19(17)26-10-8-23-9-11-26)18-14-29-22(25-18)16-5-6-20-15(13-16)7-12-28-20/h1-6,13-14,23H,7-12H2,(H,24,27);1-7,12-14,23H,8-11H2,(H,24,27)
InChIKeyHYEWNAWNZYXTOS-UHFFFAOYSA-N
MW827.07 g/mol
LogP8.09
Rot. Bonds8

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

2-(1-benzothiophen-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide;2-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 143665802) has the molecular formula C44H42N8O3S3 and a molecular weight of 827.07 g/mol. Its IUPAC name is 2-(1-benzothiophen-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide;2-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(1-benzothiophen-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide;2-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
PubChem CID143665802
Molecular FormulaC44H42N8O3S3
Molecular Weight827.07 g/mol
Exact Mass826.25
IUPAC Name2-(1-benzothiophen-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide;2-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccccc1N1CCNCC1)c1csc(-c2ccc3c(c2)CCO3)n1.O=C(Nc1ccccc1N1CCNCC1)c1csc(-c2ccc3sccc3c2)n1
InChIInChI=1S/C22H22N4O2S.C22H20N4OS2/c2*27-21(24-17-3-1-2-4-19(17)26-10-8-23-9-11-26)18-14-29-22(25-18)16-5-6-20-15(13-16)7-12-28-20/h1-6,13-14,23H,7-12H2,(H,24,27);1-7,12-14,23H,8-11H2,(H,24,27)
InChIKeyHYEWNAWNZYXTOS-UHFFFAOYSA-N
XLogP8.09
TPSA123.75 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500827.07
LogP ≤ 58.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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

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Related Compounds

2-(2,3-Dihydro-1-Benzofuran-5-Yl)-N-[2-(Piperazin-1-Yl)phenyl]-1,3-Thiazole-4-Carboxamide
CID 25095215
2-(1-benzofuran-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 25095213
2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-[(3R)-3-methylpiperazin-1-yl]phenyl]-1,3-thiazole-4-carboxamide
CID 25095744
2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-[(3S)-3-methylpiperazin-1-yl]phenyl]-1,3-thiazole-4-carboxamide
CID 25095999
2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(2-methylpiperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide
CID 70692361
N-[2-(4-acetylpiperazin-1-yl)phenyl]-2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxamide
CID 70681807
2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide
CID 70683921
2-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-morpholin-4-ylphenyl)-1,3-thiazole-4-carboxamide
CID 70681808
2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(3-oxopiperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide
CID 70683916
2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(2-oxopiperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide
CID 70692362
4-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-2-carboxamide
CID 70694424
2-(1-benzofuran-5-yl)-N-(2-piperazin-4-ium-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 72200658

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide;2-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(1-benzothiophen-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide;2-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide (CID 143665802) is 2-(1-benzothiophen-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide;2-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(1-benzothiophen-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide;2-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(1-benzothiophen-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide;2-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide is O=C(Nc1ccccc1N1CCNCC1)c1csc(-c2ccc3c(c2)CCO3)n1.O=C(Nc1ccccc1N1CCNCC1)c1csc(-c2ccc3sccc3c2)n1.
What is the InChIKey of 2-(1-benzothiophen-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide;2-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is HYEWNAWNZYXTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S.C22H20N4OS2/c2*27-21(24-17-3-1-2-4-19(17)26-10-8-23-9-11-26)18-14-29-22(25-18)16-5-6-20-15(13-16)7-12-28-20/h1-6,13-14,23H,7-12H2,(H,24,27);1-7,12-14,23H,8-11H2,(H,24,27).
What are the key properties of 2-(1-benzothiophen-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide;2-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
2-(1-benzothiophen-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide;2-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 827.07 g/mol, XLogP of 8.09, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide;2-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 143665802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).