5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide

C28H28ClN3OS2 — CID 3854725

IUPAC5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)NCCC2=CCCCC2)cc(-c2csc(-c3ccccc3Cl)n2)n1Cc1cccs1
InChIInChI=1S/C28H28ClN3OS2/c1-19-23(27(33)30-14-13-20-8-3-2-4-9-20)16-26(32(19)17-21-10-7-15-34-21)25-18-35-28(31-25)22-11-5-6-12-24(22)29/h5-8,10-12,15-16,18H,2-4,9,13-14,17H2,1H3,(H,30,33)
InChIKeyTTXCFJMLUAWSRW-UHFFFAOYSA-N
MW522.14 g/mol
LogP7.97
Rot. Bonds8

About 5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide

5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide (PubChem CID 3854725) has the molecular formula C28H28ClN3OS2 and a molecular weight of 522.14 g/mol. Its IUPAC name is 5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
PubChem CID3854725
Molecular FormulaC28H28ClN3OS2
Molecular Weight522.14 g/mol
Exact Mass521.14
IUPAC Name5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)NCCC2=CCCCC2)cc(-c2csc(-c3ccccc3Cl)n2)n1Cc1cccs1
InChIInChI=1S/C28H28ClN3OS2/c1-19-23(27(33)30-14-13-20-8-3-2-4-9-20)16-26(32(19)17-21-10-7-15-34-21)25-18-35-28(31-25)22-11-5-6-12-24(22)29/h5-8,10-12,15-16,18H,2-4,9,13-14,17H2,1H3,(H,30,33)
InChIKeyTTXCFJMLUAWSRW-UHFFFAOYSA-N
XLogP7.97
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.14
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 5009040
5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-methyl-N,1-bis(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 134082676
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]-1-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrrole-3-carboxamide
CID 3862855
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]-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxamide
CID 3867094
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
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
N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 4983813
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
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]-N-(cyclohexylmethyl)-1-(2-methoxyethyl)-2-methylpyrrole-3-carboxamide
CID 3834283

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?
The IUPAC name of 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) is 5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide.
What is the SMILES notation for 5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?
The canonical SMILES for 5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide is Cc1c(C(=O)NCCC2=CCCCC2)cc(-c2csc(-c3ccccc3Cl)n2)n1Cc1cccs1.
What is the InChIKey of 5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?
The InChIKey is TTXCFJMLUAWSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3OS2/c1-19-23(27(33)30-14-13-20-8-3-2-4-9-20)16-26(32(19)17-21-10-7-15-34-21)25-18-35-28(31-25)22-11-5-6-12-24(22)29/h5-8,10-12,15-16,18H,2-4,9,13-14,17H2,1H3,(H,30,33).
What are the key properties of 5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?
5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide has a molecular weight of 522.14 g/mol, XLogP of 7.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 3854725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).