2-[4-(hydroxymethyl)phenyl]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide

C21H22N4O2S — CID 71142445

IUPAC2-[4-(hydroxymethyl)phenyl]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccccc1N1CCNCC1)c1csc(-c2ccc(CO)cc2)n1
InChIInChI=1S/C21H22N4O2S/c26-13-15-5-7-16(8-6-15)21-24-18(14-28-21)20(27)23-17-3-1-2-4-19(17)25-11-9-22-10-12-25/h1-8,14,22,26H,9-13H2,(H,23,27)
InChIKeyCXQUSWOWXCULRA-UHFFFAOYSA-N
MW394.50 g/mol
LogP2.96
Rot. Bonds5

About 2-[4-(hydroxymethyl)phenyl]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide

2-[4-(hydroxymethyl)phenyl]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 71142445) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)phenyl]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)phenyl]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
PubChem CID71142445
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name2-[4-(hydroxymethyl)phenyl]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccccc1N1CCNCC1)c1csc(-c2ccc(CO)cc2)n1
InChIInChI=1S/C21H22N4O2S/c26-13-15-5-7-16(8-6-15)21-24-18(14-28-21)20(27)23-17-3-1-2-4-19(17)25-11-9-22-10-12-25/h1-8,14,22,26H,9-13H2,(H,23,27)
InChIKeyCXQUSWOWXCULRA-UHFFFAOYSA-N
XLogP2.96
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-benzofuran-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 25095213
2-[3-(dimethylamino)phenyl]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 71142278
2-(benzylamino)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 24967756
2-[5-(azetidine-1-carbonyl)thiophen-2-yl]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 71142247
2-[5-(cyclopropylcarbamoyl)thiophen-2-yl]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 71142244
3-[4-[2-(4-fluorophenyl)ethyl]phenyl]-N-(2-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 58628524
ethane;2-indazol-1-yl-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 143756710
2-[(1-methyl-3-phenylpyrazol-5-yl)amino]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 24968116
N-[2-[4-(methanesulfonamido)piperidin-1-yl]phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
CID 71142345
2-(1H-indazol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 71098127
2-(3-phenyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 24956610
2-(6-chloro-3-pyridinyl)-N-[2-(4-cyanopiperidin-1-yl)phenyl]-1,3-thiazole-4-carboxamide
CID 87332484

Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)phenyl]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[4-(hydroxymethyl)phenyl]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide (CID 71142445) is 2-[4-(hydroxymethyl)phenyl]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[4-(hydroxymethyl)phenyl]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[4-(hydroxymethyl)phenyl]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide is O=C(Nc1ccccc1N1CCNCC1)c1csc(-c2ccc(CO)cc2)n1.
What is the InChIKey of 2-[4-(hydroxymethyl)phenyl]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is CXQUSWOWXCULRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c26-13-15-5-7-16(8-6-15)21-24-18(14-28-21)20(27)23-17-3-1-2-4-19(17)25-11-9-22-10-12-25/h1-8,14,22,26H,9-13H2,(H,23,27).
What are the key properties of 2-[4-(hydroxymethyl)phenyl]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
2-[4-(hydroxymethyl)phenyl]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 394.50 g/mol, XLogP of 2.96, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hydroxymethyl)phenyl]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 71142445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).