1-[4-[2-methyl-1-(2-phenylethyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperazin-1-yl]ethanone

C29H30N4O2S — CID 134082469

IUPAC1-[4-[2-methyl-1-(2-phenylethyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cc(-c3csc(-c4ccccc4)n3)n(CCc3ccccc3)c2C)CC1
InChIInChI=1S/C29H30N4O2S/c1-21-25(29(35)32-17-15-31(16-18-32)22(2)34)19-27(33(21)14-13-23-9-5-3-6-10-23)26-20-36-28(30-26)24-11-7-4-8-12-24/h3-12,19-20H,13-18H2,1-2H3
InChIKeyRYKRWUQPBGNOCK-UHFFFAOYSA-N
MW498.65 g/mol
LogP5.13
Rot. Bonds6

About 1-[4-[2-methyl-1-(2-phenylethyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperazin-1-yl]ethanone

1-[4-[2-methyl-1-(2-phenylethyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperazin-1-yl]ethanone (PubChem CID 134082469) has the molecular formula C29H30N4O2S and a molecular weight of 498.65 g/mol. Its IUPAC name is 1-[4-[2-methyl-1-(2-phenylethyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-methyl-1-(2-phenylethyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperazin-1-yl]ethanone
PubChem CID134082469
Molecular FormulaC29H30N4O2S
Molecular Weight498.65 g/mol
Exact Mass498.21
IUPAC Name1-[4-[2-methyl-1-(2-phenylethyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cc(-c3csc(-c4ccccc4)n3)n(CCc3ccccc3)c2C)CC1
InChIInChI=1S/C29H30N4O2S/c1-21-25(29(35)32-17-15-31(16-18-32)22(2)34)19-27(33(21)14-13-23-9-5-3-6-10-23)26-20-36-28(30-26)24-11-7-4-8-12-24/h3-12,19-20H,13-18H2,1-2H3
InChIKeyRYKRWUQPBGNOCK-UHFFFAOYSA-N
XLogP5.13
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.65
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-2-[4-[2-methyl-1-(2-phenylethyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperazin-1-yl]-N-phenylacetamide
CID 134082566
2-methyl-1-[2-(4-methylphenyl)ethyl]-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 134081995
(4-benzylpiperazin-1-yl)-[1-(furan-2-ylmethyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrol-3-yl]methanone
CID 134082385
N-methyl-2-[4-[2-methyl-1-(3-methylbutyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperazin-1-yl]-N-phenylacetamide
CID 134082562
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 134081993
2-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1-(2-phenylethyl)pyrrole-3-carboxamide
CID 3847884
[1-(furan-2-ylmethyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrol-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 134082457
1-[4-[1-benzyl-2-methyl-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyrrole-3-carbonyl]piperazin-1-yl]ethanone
CID 134082699
N-butyl-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3811364
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxylic acid
CID 3565861
[3-(2-phenyl-1,3-thiazol-4-yl)indolizin-1-yl]-pyrrolidin-1-ylmethanone
CID 97446884
5-(2-anilino-1,3-thiazol-4-yl)-2-methyl-1-(2-phenylethyl)pyrrole-3-carboxamide
CID 134082228

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-methyl-1-(2-phenylethyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-methyl-1-(2-phenylethyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperazin-1-yl]ethanone (CID 134082469) is 1-[4-[2-methyl-1-(2-phenylethyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-methyl-1-(2-phenylethyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-methyl-1-(2-phenylethyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2cc(-c3csc(-c4ccccc4)n3)n(CCc3ccccc3)c2C)CC1.
What is the InChIKey of 1-[4-[2-methyl-1-(2-phenylethyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is RYKRWUQPBGNOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O2S/c1-21-25(29(35)32-17-15-31(16-18-32)22(2)34)19-27(33(21)14-13-23-9-5-3-6-10-23)26-20-36-28(30-26)24-11-7-4-8-12-24/h3-12,19-20H,13-18H2,1-2H3.
What are the key properties of 1-[4-[2-methyl-1-(2-phenylethyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperazin-1-yl]ethanone?
1-[4-[2-methyl-1-(2-phenylethyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 498.65 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-methyl-1-(2-phenylethyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 134082469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).