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

C36H37N5O2S — CID 134082566

IUPACN-methyl-2-[4-[2-methyl-1-(2-phenylethyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperazin-1-yl]-N-phenylacetamide
SMILESCc1c(C(=O)N2CCN(CC(=O)N(C)c3ccccc3)CC2)cc(-c2csc(-c3ccccc3)n2)n1CCc1ccccc1
InChIInChI=1S/C36H37N5O2S/c1-27-31(36(43)40-22-20-39(21-23-40)25-34(42)38(2)30-16-10-5-11-17-30)24-33(41(27)19-18-28-12-6-3-7-13-28)32-26-44-35(37-32)29-14-8-4-9-15-29/h3-17,24,26H,18-23,25H2,1-2H3
InChIKeyQBVJJIYWTRDGQZ-UHFFFAOYSA-N
MW603.79 g/mol
LogP6.25
Rot. Bonds9

About 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

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 (PubChem CID 134082566) has the molecular formula C36H37N5O2S and a molecular weight of 603.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-methyl-2-[4-[2-methyl-1-(2-phenylethyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperazin-1-yl]-N-phenylacetamide
PubChem CID134082566
Molecular FormulaC36H37N5O2S
Molecular Weight603.79 g/mol
Exact Mass603.27
IUPAC NameN-methyl-2-[4-[2-methyl-1-(2-phenylethyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperazin-1-yl]-N-phenylacetamide
SMILESCc1c(C(=O)N2CCN(CC(=O)N(C)c3ccccc3)CC2)cc(-c2csc(-c3ccccc3)n2)n1CCc1ccccc1
InChIInChI=1S/C36H37N5O2S/c1-27-31(36(43)40-22-20-39(21-23-40)25-34(42)38(2)30-16-10-5-11-17-30)24-33(41(27)19-18-28-12-6-3-7-13-28)32-26-44-35(37-32)29-14-8-4-9-15-29/h3-17,24,26H,18-23,25H2,1-2H3
InChIKeyQBVJJIYWTRDGQZ-UHFFFAOYSA-N
XLogP6.25
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.79
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-[4-[2-methyl-1-(2-phenylethyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperazin-1-yl]ethanone
CID 134082469
(4-benzylpiperazin-1-yl)-[1-(furan-2-ylmethyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrol-3-yl]methanone
CID 134082385
2-methyl-1-[2-(4-methylphenyl)ethyl]-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 134081995
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
N-methyl-2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-N-phenylacetamide
CID 35251820
N-butyl-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3811364
1-(cyclohexylmethyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 134081994
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(C(=O)N2CCN(CC(=O)N(C)c3ccccc3)CC2)cc(-c2csc(-c3ccccc3)n2)n1CCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is QBVJJIYWTRDGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N5O2S/c1-27-31(36(43)40-22-20-39(21-23-40)25-34(42)38(2)30-16-10-5-11-17-30)24-33(41(27)19-18-28-12-6-3-7-13-28)32-26-44-35(37-32)29-14-8-4-9-15-29/h3-17,24,26H,18-23,25H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 603.79 g/mol, XLogP of 6.25, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134082566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).