N-butan-2-yl-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrrole-3-carboxamide

C27H32ClN3OS — CID 3862855

IUPACN-butan-2-yl-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrrole-3-carboxamide
SMILESCCC(C)NC(=O)c1cc(-c2csc(-c3ccccc3Cl)n2)n(CCC2=CCCCC2)c1C
InChIInChI=1S/C27H32ClN3OS/c1-4-18(2)29-26(32)22-16-25(31(19(22)3)15-14-20-10-6-5-7-11-20)24-17-33-27(30-24)21-12-8-9-13-23(21)28/h8-10,12-13,16-18H,4-7,11,14-15H2,1-3H3,(H,29,32)
InChIKeyKUCNLOHYQKAPSQ-UHFFFAOYSA-N
MW482.09 g/mol
LogP7.66
Rot. Bonds8

About N-butan-2-yl-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrrole-3-carboxamide

N-butan-2-yl-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrrole-3-carboxamide (PubChem CID 3862855) has the molecular formula C27H32ClN3OS and a molecular weight of 482.09 g/mol. Its IUPAC name is N-butan-2-yl-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrrole-3-carboxamide
PubChem CID3862855
Molecular FormulaC27H32ClN3OS
Molecular Weight482.09 g/mol
Exact Mass481.20
IUPAC NameN-butan-2-yl-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrrole-3-carboxamide
SMILESCCC(C)NC(=O)c1cc(-c2csc(-c3ccccc3Cl)n2)n(CCC2=CCCCC2)c1C
InChIInChI=1S/C27H32ClN3OS/c1-4-18(2)29-26(32)22-16-25(31(19(22)3)15-14-20-10-6-5-7-11-20)24-17-33-27(30-24)21-12-8-9-13-23(21)28/h8-10,12-13,16-18H,4-7,11,14-15H2,1-3H3,(H,29,32)
InChIKeyKUCNLOHYQKAPSQ-UHFFFAOYSA-N
XLogP7.66
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.09
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[2-(cyclohexen-1-yl)ethyl]-N-(cyclohexylmethyl)-2-methylpyrrole-3-carboxamide
CID 3861353
N-butan-2-yl-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide
CID 3719640
5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 3854725
N-butan-2-yl-1-[2-(4-methoxyphenyl)ethyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 3831389
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-N-(oxolan-2-ylmethyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 5010950
N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 5158392
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-[2-(phenoxymethyl)-1,3-thiazol-4-yl]pyrrole-3-carboxylic acid
CID 3833542
5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-(cyclohexylmethyl)-1-(2-methoxyethyl)-2-methylpyrrole-3-carboxamide
CID 3834283
ethyl 4-[1-[2-(cyclohexen-1-yl)ethyl]-4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate
CID 3557920
ethyl 4-[1-[2-(cyclohexen-1-yl)ethyl]-4-(2-methoxyethylcarbamoyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate
CID 5131138
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-N-(oxolan-2-ylmethyl)pyrrole-3-carboxamide
CID 5003334
N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 5158390

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrrole-3-carboxamide?
The IUPAC name of N-butan-2-yl-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrrole-3-carboxamide (CID 3862855) is N-butan-2-yl-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrrole-3-carboxamide.
What is the SMILES notation for N-butan-2-yl-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrrole-3-carboxamide?
The canonical SMILES for N-butan-2-yl-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrrole-3-carboxamide is CCC(C)NC(=O)c1cc(-c2csc(-c3ccccc3Cl)n2)n(CCC2=CCCCC2)c1C.
What is the InChIKey of N-butan-2-yl-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrrole-3-carboxamide?
The InChIKey is KUCNLOHYQKAPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3OS/c1-4-18(2)29-26(32)22-16-25(31(19(22)3)15-14-20-10-6-5-7-11-20)24-17-33-27(30-24)21-12-8-9-13-23(21)28/h8-10,12-13,16-18H,4-7,11,14-15H2,1-3H3,(H,29,32).
What are the key properties of N-butan-2-yl-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrrole-3-carboxamide?
N-butan-2-yl-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrrole-3-carboxamide has a molecular weight of 482.09 g/mol, XLogP of 7.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrrole-3-carboxamide is sourced from PubChem (CID 3862855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).