1-(3-chlorophenyl)-2,5-dimethyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrrole-3-carboxamide

C22H19ClN4OS — CID 56586091

IUPAC1-(3-chlorophenyl)-2,5-dimethyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCc2nc(-c3ccncc3)cs2)c(C)n1-c1cccc(Cl)c1
InChIInChI=1S/C22H19ClN4OS/c1-14-10-19(15(2)27(14)18-5-3-4-17(23)11-18)22(28)25-12-21-26-20(13-29-21)16-6-8-24-9-7-16/h3-11,13H,12H2,1-2H3,(H,25,28)
InChIKeyYAAOGUXVEBFUDQ-UHFFFAOYSA-N
MW422.94 g/mol
LogP5.20
Rot. Bonds5

About 1-(3-chlorophenyl)-2,5-dimethyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrrole-3-carboxamide

1-(3-chlorophenyl)-2,5-dimethyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrrole-3-carboxamide (PubChem CID 56586091) has the molecular formula C22H19ClN4OS and a molecular weight of 422.94 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2,5-dimethyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2,5-dimethyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrrole-3-carboxamide
PubChem CID56586091
Molecular FormulaC22H19ClN4OS
Molecular Weight422.94 g/mol
Exact Mass422.10
IUPAC Name1-(3-chlorophenyl)-2,5-dimethyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCc2nc(-c3ccncc3)cs2)c(C)n1-c1cccc(Cl)c1
InChIInChI=1S/C22H19ClN4OS/c1-14-10-19(15(2)27(14)18-5-3-4-17(23)11-18)22(28)25-12-21-26-20(13-29-21)16-6-8-24-9-7-16/h3-11,13H,12H2,1-2H3,(H,25,28)
InChIKeyYAAOGUXVEBFUDQ-UHFFFAOYSA-N
XLogP5.20
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.94
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

2,5-dimethyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78899764
1-(3-chlorophenyl)-3-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]urea
CID 110317792
3-acetyl-2-phenyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-3,4-dihydropyrazole-5-carboxamide
CID 56586024
3,5-dimethoxy-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]benzamide
CID 110318175
N-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 62544339
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-phenyl-1,3-thiazol-2-yl)ethanone
CID 149292055
1-(3-chlorophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide
CID 120947653
N-[[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl]pyridine-4-carboxamide
CID 110393681
4-(dimethylamino)-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyridine-2-carboxamide
CID 86804654
1-(3-bromophenyl)-5-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]triazole-4-carboxamide
CID 55912587
2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]propanediamide
CID 60582355
2-chloro-N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]benzamide
CID 110393799

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2,5-dimethyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrrole-3-carboxamide?
The IUPAC name of 1-(3-chlorophenyl)-2,5-dimethyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrrole-3-carboxamide (CID 56586091) is 1-(3-chlorophenyl)-2,5-dimethyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrrole-3-carboxamide.
What is the SMILES notation for 1-(3-chlorophenyl)-2,5-dimethyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrrole-3-carboxamide?
The canonical SMILES for 1-(3-chlorophenyl)-2,5-dimethyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrrole-3-carboxamide is Cc1cc(C(=O)NCc2nc(-c3ccncc3)cs2)c(C)n1-c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-2,5-dimethyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrrole-3-carboxamide?
The InChIKey is YAAOGUXVEBFUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4OS/c1-14-10-19(15(2)27(14)18-5-3-4-17(23)11-18)22(28)25-12-21-26-20(13-29-21)16-6-8-24-9-7-16/h3-11,13H,12H2,1-2H3,(H,25,28).
What are the key properties of 1-(3-chlorophenyl)-2,5-dimethyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrrole-3-carboxamide?
1-(3-chlorophenyl)-2,5-dimethyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrrole-3-carboxamide has a molecular weight of 422.94 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2,5-dimethyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrrole-3-carboxamide is sourced from PubChem (CID 56586091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).