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

C28H33N3O2S — CID 5010950

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-N-(oxolan-2-ylmethyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)NCC2CCCO2)cc(-c2csc(-c3ccccc3)n2)n1CCC1=CCCCC1
InChIInChI=1S/C28H33N3O2S/c1-20-24(27(32)29-18-23-13-8-16-33-23)17-26(31(20)15-14-21-9-4-2-5-10-21)25-19-34-28(30-25)22-11-6-3-7-12-22/h3,6-7,9,11-12,17,19,23H,2,4-5,8,10,13-16,18H2,1H3,(H,29,32)
InChIKeySVHBHTXDDUWWMK-UHFFFAOYSA-N
MW475.66 g/mol
LogP6.39
Rot. Bonds8

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

1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-N-(oxolan-2-ylmethyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide (PubChem CID 5010950) has the molecular formula C28H33N3O2S and a molecular weight of 475.66 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-N-(oxolan-2-ylmethyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-N-(oxolan-2-ylmethyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
PubChem CID5010950
Molecular FormulaC28H33N3O2S
Molecular Weight475.66 g/mol
Exact Mass475.23
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-N-(oxolan-2-ylmethyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)NCC2CCCO2)cc(-c2csc(-c3ccccc3)n2)n1CCC1=CCCCC1
InChIInChI=1S/C28H33N3O2S/c1-20-24(27(32)29-18-23-13-8-16-33-23)17-26(31(20)15-14-21-9-4-2-5-10-21)25-19-34-28(30-25)22-11-6-3-7-12-22/h3,6-7,9,11-12,17,19,23H,2,4-5,8,10,13-16,18H2,1H3,(H,29,32)
InChIKeySVHBHTXDDUWWMK-UHFFFAOYSA-N
XLogP6.39
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.66
LogP ≤ 56.39
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

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
1-butyl-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-N-(oxolan-2-ylmethyl)pyrrole-3-carboxamide
CID 5175191
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-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)-N-(oxolan-2-ylmethyl)pyrrole-3-carboxamide
CID 3871100
N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-1-(oxolan-2-yl)pyrrole-3-carboxamide
CID 58740157
ethyl 4-[1-[2-(4-methoxyphenyl)ethyl]-5-methyl-4-(oxolan-2-ylmethylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate
CID 4995731
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-methoxyethyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide
CID 4989912
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
N-(cyclohexylmethyl)-1-(furan-2-ylmethyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3679814
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-N-(oxolan-2-ylmethyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide?
The IUPAC name of 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) is 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-N-(oxolan-2-ylmethyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-N-(oxolan-2-ylmethyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-N-(oxolan-2-ylmethyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide is Cc1c(C(=O)NCC2CCCO2)cc(-c2csc(-c3ccccc3)n2)n1CCC1=CCCCC1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-N-(oxolan-2-ylmethyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide?
The InChIKey is SVHBHTXDDUWWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O2S/c1-20-24(27(32)29-18-23-13-8-16-33-23)17-26(31(20)15-14-21-9-4-2-5-10-21)25-19-34-28(30-25)22-11-6-3-7-12-22/h3,6-7,9,11-12,17,19,23H,2,4-5,8,10,13-16,18H2,1H3,(H,29,32).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-N-(oxolan-2-ylmethyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide?
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-N-(oxolan-2-ylmethyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide has a molecular weight of 475.66 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-N-(oxolan-2-ylmethyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 5010950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).