2-(3-chlorophenyl)-N-[[3-(pyridine-4-carbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide

C23H17ClN4O2S — CID 55978480

IUPAC2-(3-chlorophenyl)-N-[[3-(pyridine-4-carbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cccc(CNC(=O)c2csc(-c3cccc(Cl)c3)n2)c1)c1ccncc1
InChIInChI=1S/C23H17ClN4O2S/c24-18-5-2-4-17(12-18)23-28-20(14-31-23)22(30)26-13-15-3-1-6-19(11-15)27-21(29)16-7-9-25-10-8-16/h1-12,14H,13H2,(H,26,30)(H,27,29)
InChIKeyBSHKWXCWYQQFSR-UHFFFAOYSA-N
MW448.94 g/mol
LogP5.04
Rot. Bonds6

About 2-(3-chlorophenyl)-N-[[3-(pyridine-4-carbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide

2-(3-chlorophenyl)-N-[[3-(pyridine-4-carbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 55978480) has the molecular formula C23H17ClN4O2S and a molecular weight of 448.94 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-[[3-(pyridine-4-carbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N-[[3-(pyridine-4-carbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide
PubChem CID55978480
Molecular FormulaC23H17ClN4O2S
Molecular Weight448.94 g/mol
Exact Mass448.08
IUPAC Name2-(3-chlorophenyl)-N-[[3-(pyridine-4-carbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cccc(CNC(=O)c2csc(-c3cccc(Cl)c3)n2)c1)c1ccncc1
InChIInChI=1S/C23H17ClN4O2S/c24-18-5-2-4-17(12-18)23-28-20(14-31-23)22(30)26-13-15-3-1-6-19(11-15)27-21(29)16-7-9-25-10-8-16/h1-12,14H,13H2,(H,26,30)(H,27,29)
InChIKeyBSHKWXCWYQQFSR-UHFFFAOYSA-N
XLogP5.04
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.94
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-chlorophenyl)-N-[[3-(methoxymethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 55716938
N-[3-[[[2-(4-chlorophenyl)acetyl]amino]methyl]phenyl]pyridine-4-carboxamide
CID 47064649
2-(4-methoxyphenyl)-N-[3-(pyridine-4-carbonylamino)phenyl]-1,3-thiazole-4-carboxamide
CID 39186590
N-(4-acetamidophenyl)-2-(3-chlorophenyl)-1,3-thiazole-4-carboxamide
CID 46479944
4-N-(3-chlorophenyl)-1-N-(pyridin-4-ylmethyl)benzene-1,4-dicarboxamide
CID 109047778
2-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 46066676
N-[3-(benzamidomethyl)phenyl]pyridine-4-carboxamide
CID 166187411
2-(3-chlorophenyl)-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
CID 55683273
2-phenyl-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
CID 121165498
N-[3-[[(5-methylthiophene-2-carbonyl)amino]methyl]phenyl]pyridine-4-carboxamide
CID 55904354
6-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]hexanoic acid
CID 119220176
N-(3-acetylphenyl)-2-phenyl-1,3-thiazole-4-carboxamide
CID 18197950

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-[[3-(pyridine-4-carbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(3-chlorophenyl)-N-[[3-(pyridine-4-carbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide (CID 55978480) is 2-(3-chlorophenyl)-N-[[3-(pyridine-4-carbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(3-chlorophenyl)-N-[[3-(pyridine-4-carbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(3-chlorophenyl)-N-[[3-(pyridine-4-carbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide is O=C(Nc1cccc(CNC(=O)c2csc(-c3cccc(Cl)c3)n2)c1)c1ccncc1.
What is the InChIKey of 2-(3-chlorophenyl)-N-[[3-(pyridine-4-carbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is BSHKWXCWYQQFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O2S/c24-18-5-2-4-17(12-18)23-28-20(14-31-23)22(30)26-13-15-3-1-6-19(11-15)27-21(29)16-7-9-25-10-8-16/h1-12,14H,13H2,(H,26,30)(H,27,29).
What are the key properties of 2-(3-chlorophenyl)-N-[[3-(pyridine-4-carbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide?
2-(3-chlorophenyl)-N-[[3-(pyridine-4-carbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 448.94 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N-[[3-(pyridine-4-carbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 55978480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).