1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide

C33H35ClN4O2S — CID 43821016

About 1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide

1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide (PubChem CID 43821016) has the molecular formula C33H35ClN4O2S and a molecular weight of 587.19 g/mol. Its IUPAC name is 1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide
• PubChem CID: 43821016
• Molecular Formula: C33H35ClN4O2S
• Molecular Weight: 587.19 g/mol
• Exact Mass: 586.22
• IUPAC Name: 1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide
• SMILES: CN(C)c1ccc(NC(=O)C2(N(Cc3nc(-c4ccc(Cl)cc4)cs3)C(=O)Cc3ccccc3)CCCCC2)cc1
• InChI: InChI=1S/C33H35ClN4O2S/c1-37(2)28-17-15-27(16-18-28)35-32(40)33(19-7-4-8-20-33)38(31(39)21-24-9-5-3-6-10-24)22-30-36-29(23-41-30)25-11-13-26(34)14-12-25/h3,5-6,9-18,23H,4,7-8,19-22H2,1-2H3,(H,35,40)
• InChIKey: QZADWOJWJRTNGM-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.19
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide?

The IUPAC name of 1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide (CID 43821016) is 1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide.

What is the SMILES notation for 1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide?

The canonical SMILES for 1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide is CN(C)c1ccc(NC(=O)C2(N(Cc3nc(-c4ccc(Cl)cc4)cs3)C(=O)Cc3ccccc3)CCCCC2)cc1.

What is the InChIKey of 1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide?

The InChIKey is QZADWOJWJRTNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClN4O2S/c1-37(2)28-17-15-27(16-18-28)35-32(40)33(19-7-4-8-20-33)38(31(39)21-24-9-5-3-6-10-24)22-30-36-29(23-41-30)25-11-13-26(34)14-12-25/h3,5-6,9-18,23H,4,7-8,19-22H2,1-2H3,(H,35,40).

What are the key properties of 1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide?

1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide has a molecular weight of 587.19 g/mol, XLogP of 7.44, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 43821016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).