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

C30H36ClN3OS — CID 3861353

IUPAC5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[2-(cyclohexen-1-yl)ethyl]-N-(cyclohexylmethyl)-2-methylpyrrole-3-carboxamide
SMILESCc1c(C(=O)NCC2CCCCC2)cc(-c2csc(-c3ccccc3Cl)n2)n1CCC1=CCCCC1
InChIInChI=1S/C30H36ClN3OS/c1-21-25(29(35)32-19-23-12-6-3-7-13-23)18-28(34(21)17-16-22-10-4-2-5-11-22)27-20-36-30(33-27)24-14-8-9-15-26(24)31/h8-10,14-15,18,20,23H,2-7,11-13,16-17,19H2,1H3,(H,32,35)
InChIKeyAACDSDOYOXLVSY-UHFFFAOYSA-N
MW522.16 g/mol
LogP8.44
Rot. Bonds8

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

5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[2-(cyclohexen-1-yl)ethyl]-N-(cyclohexylmethyl)-2-methylpyrrole-3-carboxamide (PubChem CID 3861353) has the molecular formula C30H36ClN3OS and a molecular weight of 522.16 g/mol. Its IUPAC name is 5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[2-(cyclohexen-1-yl)ethyl]-N-(cyclohexylmethyl)-2-methylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[2-(cyclohexen-1-yl)ethyl]-N-(cyclohexylmethyl)-2-methylpyrrole-3-carboxamide
PubChem CID3861353
Molecular FormulaC30H36ClN3OS
Molecular Weight522.16 g/mol
Exact Mass521.23
IUPAC Name5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[2-(cyclohexen-1-yl)ethyl]-N-(cyclohexylmethyl)-2-methylpyrrole-3-carboxamide
SMILESCc1c(C(=O)NCC2CCCCC2)cc(-c2csc(-c3ccccc3Cl)n2)n1CCC1=CCCCC1
InChIInChI=1S/C30H36ClN3OS/c1-21-25(29(35)32-19-23-12-6-3-7-13-23)18-28(34(21)17-16-22-10-4-2-5-11-22)27-20-36-30(33-27)24-14-8-9-15-26(24)31/h8-10,14-15,18,20,23H,2-7,11-13,16-17,19H2,1H3,(H,32,35)
InChIKeyAACDSDOYOXLVSY-UHFFFAOYSA-N
XLogP8.44
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.16
LogP ≤ 58.44
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]-N-(cyclohexylmethyl)-1-(2-methoxyethyl)-2-methylpyrrole-3-carboxamide
CID 3834283
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
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
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
5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-(2-methoxyethyl)-2-methyl-N-(oxolan-2-ylmethyl)pyrrole-3-carboxamide
CID 3482177
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]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 5158392
N-[2-(cyclohexen-1-yl)ethyl]-1-(cyclohexylmethyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 4983884
N-(cyclohexylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3765066
ethyl 4-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-1-(cyclohexylmethyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate
CID 4983882
N-[2-(cyclohexen-1-yl)ethyl]-1-(cyclohexylmethyl)-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 4983821
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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[2-(cyclohexen-1-yl)ethyl]-N-(cyclohexylmethyl)-2-methylpyrrole-3-carboxamide?
The IUPAC name of 5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[2-(cyclohexen-1-yl)ethyl]-N-(cyclohexylmethyl)-2-methylpyrrole-3-carboxamide (CID 3861353) is 5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[2-(cyclohexen-1-yl)ethyl]-N-(cyclohexylmethyl)-2-methylpyrrole-3-carboxamide.
What is the SMILES notation for 5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[2-(cyclohexen-1-yl)ethyl]-N-(cyclohexylmethyl)-2-methylpyrrole-3-carboxamide?
The canonical SMILES for 5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[2-(cyclohexen-1-yl)ethyl]-N-(cyclohexylmethyl)-2-methylpyrrole-3-carboxamide is Cc1c(C(=O)NCC2CCCCC2)cc(-c2csc(-c3ccccc3Cl)n2)n1CCC1=CCCCC1.
What is the InChIKey of 5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[2-(cyclohexen-1-yl)ethyl]-N-(cyclohexylmethyl)-2-methylpyrrole-3-carboxamide?
The InChIKey is AACDSDOYOXLVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3OS/c1-21-25(29(35)32-19-23-12-6-3-7-13-23)18-28(34(21)17-16-22-10-4-2-5-11-22)27-20-36-30(33-27)24-14-8-9-15-26(24)31/h8-10,14-15,18,20,23H,2-7,11-13,16-17,19H2,1H3,(H,32,35).
What are the key properties of 5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[2-(cyclohexen-1-yl)ethyl]-N-(cyclohexylmethyl)-2-methylpyrrole-3-carboxamide?
5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[2-(cyclohexen-1-yl)ethyl]-N-(cyclohexylmethyl)-2-methylpyrrole-3-carboxamide has a molecular weight of 522.16 g/mol, XLogP of 8.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[2-(cyclohexen-1-yl)ethyl]-N-(cyclohexylmethyl)-2-methylpyrrole-3-carboxamide is sourced from PubChem (CID 3861353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).