1-(3-bromophenyl)-2,5-dimethyl-N-(1,3-thiazol-2-yl)pyrrole-3-carboxamide

C16H14BrN3OS — CID 52708985

IUPAC1-(3-bromophenyl)-2,5-dimethyl-N-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
SMILESCc1cc(C(=O)Nc2nccs2)c(C)n1-c1cccc(Br)c1
InChIInChI=1S/C16H14BrN3OS/c1-10-8-14(15(21)19-16-18-6-7-22-16)11(2)20(10)13-5-3-4-12(17)9-13/h3-9H,1-2H3,(H,18,19,21)
InChIKeyKWNUFIKEQLDGDR-UHFFFAOYSA-N
MW376.28 g/mol
LogP4.57
Rot. Bonds3

About 1-(3-bromophenyl)-2,5-dimethyl-N-(1,3-thiazol-2-yl)pyrrole-3-carboxamide

1-(3-bromophenyl)-2,5-dimethyl-N-(1,3-thiazol-2-yl)pyrrole-3-carboxamide (PubChem CID 52708985) has the molecular formula C16H14BrN3OS and a molecular weight of 376.28 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2,5-dimethyl-N-(1,3-thiazol-2-yl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(3-bromophenyl)-2,5-dimethyl-N-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
PubChem CID52708985
Molecular FormulaC16H14BrN3OS
Molecular Weight376.28 g/mol
Exact Mass375.00
IUPAC Name1-(3-bromophenyl)-2,5-dimethyl-N-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
SMILESCc1cc(C(=O)Nc2nccs2)c(C)n1-c1cccc(Br)c1
InChIInChI=1S/C16H14BrN3OS/c1-10-8-14(15(21)19-16-18-6-7-22-16)11(2)20(10)13-5-3-4-12(17)9-13/h3-9H,1-2H3,(H,18,19,21)
InChIKeyKWNUFIKEQLDGDR-UHFFFAOYSA-N
XLogP4.57
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.28
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 52714198
1-(3-bromophenyl)-2,5-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrole-3-carboxamide
CID 52725726
5-bromo-2-methyl-N-(1,3-thiazol-2-yl)benzamide
CID 65307966
3-(3-bromophenyl)-1-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
CID 1287471
1-(3-bromophenyl)-N-(3-carbamoyl-4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 55912306
1-(3-bromophenyl)-2,5-dimethyl-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]pyrrole-3-carboxamide
CID 60544873
N-[(2S)-1-aminopropan-2-yl]-1-(3-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide;hydrochloride
CID 120508435
1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
CID 2125349
1-(3-bromophenyl)-2,5-dimethyl-N-piperidin-4-ylpyrrole-3-carboxamide
CID 119389561
1-(3-bromophenyl)-2,5-dimethyl-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]pyrrole-3-carboxamide
CID 55993941
1-(3-bromophenyl)-2,5-dimethyl-N-pyrrolidin-3-ylpyrrole-3-carboxamide;hydrochloride
CID 119453392
5-bromo-2,3,4-trimethyl-N-(1,3-thiazol-2-yl)benzamide
CID 882261

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2,5-dimethyl-N-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?
The IUPAC name of 1-(3-bromophenyl)-2,5-dimethyl-N-(1,3-thiazol-2-yl)pyrrole-3-carboxamide (CID 52708985) is 1-(3-bromophenyl)-2,5-dimethyl-N-(1,3-thiazol-2-yl)pyrrole-3-carboxamide.
What is the SMILES notation for 1-(3-bromophenyl)-2,5-dimethyl-N-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?
The canonical SMILES for 1-(3-bromophenyl)-2,5-dimethyl-N-(1,3-thiazol-2-yl)pyrrole-3-carboxamide is Cc1cc(C(=O)Nc2nccs2)c(C)n1-c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-2,5-dimethyl-N-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?
The InChIKey is KWNUFIKEQLDGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3OS/c1-10-8-14(15(21)19-16-18-6-7-22-16)11(2)20(10)13-5-3-4-12(17)9-13/h3-9H,1-2H3,(H,18,19,21).
What are the key properties of 1-(3-bromophenyl)-2,5-dimethyl-N-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?
1-(3-bromophenyl)-2,5-dimethyl-N-(1,3-thiazol-2-yl)pyrrole-3-carboxamide has a molecular weight of 376.28 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-2,5-dimethyl-N-(1,3-thiazol-2-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 52708985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).