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

C27H33Cl2N3O3S — CID 3765067

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

1-(cyclohexylmethyl)-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-(3-methoxypropyl)-2-methylpyrrole-3-carboxamide (PubChem CID 3765067) has the molecular formula C27H33Cl2N3O3S and a molecular weight of 550.55 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-(3-methoxypropyl)-2-methylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 1-(cyclohexylmethyl)-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-(3-methoxypropyl)-2-methylpyrrole-3-carboxamide
• PubChem CID: 3765067
• Molecular Formula: C27H33Cl2N3O3S
• Molecular Weight: 550.55 g/mol
• Exact Mass: 549.16
• IUPAC Name: 1-(cyclohexylmethyl)-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-(3-methoxypropyl)-2-methylpyrrole-3-carboxamide
• SMILES: COCCCNC(=O)c1cc(-c2csc(COc3cc(Cl)cc(Cl)c3)n2)n(CC2CCCCC2)c1C
• InChI: InChI=1S/C27H33Cl2N3O3S/c1-18-23(27(33)30-9-6-10-34-2)14-25(32(18)15-19-7-4-3-5-8-19)24-17-36-26(31-24)16-35-22-12-20(28)11-21(29)13-22/h11-14,17,19H,3-10,15-16H2,1-2H3,(H,30,33)
• InChIKey: KNPBJGAPFOMBBB-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.55
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-(cyclohexylmethyl)-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-(3-methoxypropyl)-2-methylpyrrole-3-carboxamide (CID 3765067) is 1-(cyclohexylmethyl)-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-(3-methoxypropyl)-2-methylpyrrole-3-carboxamide.

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

The canonical SMILES for 1-(cyclohexylmethyl)-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-(3-methoxypropyl)-2-methylpyrrole-3-carboxamide is COCCCNC(=O)c1cc(-c2csc(COc3cc(Cl)cc(Cl)c3)n2)n(CC2CCCCC2)c1C.

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

The InChIKey is KNPBJGAPFOMBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33Cl2N3O3S/c1-18-23(27(33)30-9-6-10-34-2)14-25(32(18)15-19-7-4-3-5-8-19)24-17-36-26(31-24)16-35-22-12-20(28)11-21(29)13-22/h11-14,17,19H,3-10,15-16H2,1-2H3,(H,30,33).

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

1-(cyclohexylmethyl)-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-(3-methoxypropyl)-2-methylpyrrole-3-carboxamide has a molecular weight of 550.55 g/mol, XLogP of 7.15, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclohexylmethyl)-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-(3-methoxypropyl)-2-methylpyrrole-3-carboxamide is sourced from PubChem (CID 3765067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).