N-[2-(cyclohexen-1-yl)ethyl]-1-(cyclohexylmethyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide

C28H35N5OS — CID 4983884

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

N-[2-(cyclohexen-1-yl)ethyl]-1-(cyclohexylmethyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide (PubChem CID 4983884) has the molecular formula C28H35N5OS and a molecular weight of 489.69 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-1-(cyclohexylmethyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(cyclohexen-1-yl)ethyl]-1-(cyclohexylmethyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
• PubChem CID: 4983884
• Molecular Formula: C28H35N5OS
• Molecular Weight: 489.69 g/mol
• Exact Mass: 489.26
• IUPAC Name: N-[2-(cyclohexen-1-yl)ethyl]-1-(cyclohexylmethyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
• SMILES: Cc1c(C(=O)NCCC2=CCCCC2)cc(-c2csc(-c3cnccn3)n2)n1CC1CCCCC1
• InChI: InChI=1S/C28H35N5OS/c1-20-23(27(34)31-13-12-21-8-4-2-5-9-21)16-26(33(20)18-22-10-6-3-7-11-22)25-19-35-28(32-25)24-17-29-14-15-30-24/h8,14-17,19,22H,2-7,9-13,18H2,1H3,(H,31,34)
• InChIKey: IZQVZCJMXFSALE-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.69
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-(cyclohexylmethyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide?

The IUPAC name of 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) is N-[2-(cyclohexen-1-yl)ethyl]-1-(cyclohexylmethyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide.

What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-1-(cyclohexylmethyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide?

The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-1-(cyclohexylmethyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide is Cc1c(C(=O)NCCC2=CCCCC2)cc(-c2csc(-c3cnccn3)n2)n1CC1CCCCC1.

What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-1-(cyclohexylmethyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide?

The InChIKey is IZQVZCJMXFSALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5OS/c1-20-23(27(34)31-13-12-21-8-4-2-5-9-21)16-26(33(20)18-22-10-6-3-7-11-22)25-19-35-28(32-25)24-17-29-14-15-30-24/h8,14-17,19,22H,2-7,9-13,18H2,1H3,(H,31,34).

What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-1-(cyclohexylmethyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide?

N-[2-(cyclohexen-1-yl)ethyl]-1-(cyclohexylmethyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide has a molecular weight of 489.69 g/mol, XLogP of 6.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclohexen-1-yl)ethyl]-1-(cyclohexylmethyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 4983884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).