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

C31H37Cl2N3O2S — CID 4983821

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

N-[2-(cyclohexen-1-yl)ethyl]-1-(cyclohexylmethyl)-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide (PubChem CID 4983821) has the molecular formula C31H37Cl2N3O2S and a molecular weight of 586.63 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-1-(cyclohexylmethyl)-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(cyclohexen-1-yl)ethyl]-1-(cyclohexylmethyl)-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
• PubChem CID: 4983821
• Molecular Formula: C31H37Cl2N3O2S
• Molecular Weight: 586.63 g/mol
• Exact Mass: 585.20
• IUPAC Name: N-[2-(cyclohexen-1-yl)ethyl]-1-(cyclohexylmethyl)-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
• SMILES: Cc1c(C(=O)NCCC2=CCCCC2)cc(-c2csc(COc3cc(Cl)cc(Cl)c3)n2)n1CC1CCCCC1
• InChI: InChI=1S/C31H37Cl2N3O2S/c1-21-27(31(37)34-13-12-22-8-4-2-5-9-22)17-29(36(21)18-23-10-6-3-7-11-23)28-20-39-30(35-28)19-38-26-15-24(32)14-25(33)16-26/h8,14-17,20,23H,2-7,9-13,18-19H2,1H3,(H,34,37)
• InChIKey: FIAFKHGCUQDDHU-UHFFFAOYSA-N
• XLogP: 9.01
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.63
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide?

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

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

The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-1-(cyclohexylmethyl)-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide is Cc1c(C(=O)NCCC2=CCCCC2)cc(-c2csc(COc3cc(Cl)cc(Cl)c3)n2)n1CC1CCCCC1.

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

The InChIKey is FIAFKHGCUQDDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37Cl2N3O2S/c1-21-27(31(37)34-13-12-22-8-4-2-5-9-22)17-29(36(21)18-23-10-6-3-7-11-23)28-20-39-30(35-28)19-38-26-15-24(32)14-25(33)16-26/h8,14-17,20,23H,2-7,9-13,18-19H2,1H3,(H,34,37).

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

N-[2-(cyclohexen-1-yl)ethyl]-1-(cyclohexylmethyl)-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide has a molecular weight of 586.63 g/mol, XLogP of 9.01, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclohexen-1-yl)ethyl]-1-(cyclohexylmethyl)-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide is sourced from PubChem (CID 4983821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).