2-(azepan-1-yl)-4-(4-methylphenyl)-1,3-thiazole;N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]heptanamide

C35H48Cl2N4OS — CID 142182949

About 2-(azepan-1-yl)-4-(4-methylphenyl)-1,3-thiazole;N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]heptanamide

2-(azepan-1-yl)-4-(4-methylphenyl)-1,3-thiazole;N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]heptanamide (PubChem CID 142182949) has the molecular formula C35H48Cl2N4OS and a molecular weight of 643.77 g/mol. Its IUPAC name is 2-(azepan-1-yl)-4-(4-methylphenyl)-1,3-thiazole;N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]heptanamide.

Molecular Properties

• Compound Name: 2-(azepan-1-yl)-4-(4-methylphenyl)-1,3-thiazole;N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]heptanamide
• PubChem CID: 142182949
• Molecular Formula: C35H48Cl2N4OS
• Molecular Weight: 643.77 g/mol
• Exact Mass: 642.29
• IUPAC Name: 2-(azepan-1-yl)-4-(4-methylphenyl)-1,3-thiazole;N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]heptanamide
• SMILES: CCCCCCC(=O)NC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1.Cc1ccc(-c2csc(N3CCCCCC3)n2)cc1
• InChI: InChI=1S/C19H28Cl2N2O.C16H20N2S/c1-2-3-4-5-6-19(24)22-16-9-11-23(12-10-16)14-15-7-8-17(20)18(21)13-15;1-13-6-8-14(9-7-13)15-12-19-16(17-15)18-10-4-2-3-5-11-18/h7-8,13,16H,2-6,9-12,14H2,1H3,(H,22,24);6-9,12H,2-5,10-11H2,1H3
• InChIKey: BTGVJYUUQFSMKN-UHFFFAOYSA-N
• XLogP: 9.54
• TPSA: 48.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.77
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-4-(4-methylphenyl)-1,3-thiazole;N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]heptanamide?

The IUPAC name of 2-(azepan-1-yl)-4-(4-methylphenyl)-1,3-thiazole;N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]heptanamide (CID 142182949) is 2-(azepan-1-yl)-4-(4-methylphenyl)-1,3-thiazole;N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]heptanamide.

What is the SMILES notation for 2-(azepan-1-yl)-4-(4-methylphenyl)-1,3-thiazole;N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]heptanamide?

The canonical SMILES for 2-(azepan-1-yl)-4-(4-methylphenyl)-1,3-thiazole;N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]heptanamide is CCCCCCC(=O)NC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1.Cc1ccc(-c2csc(N3CCCCCC3)n2)cc1.

What is the InChIKey of 2-(azepan-1-yl)-4-(4-methylphenyl)-1,3-thiazole;N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]heptanamide?

The InChIKey is BTGVJYUUQFSMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28Cl2N2O.C16H20N2S/c1-2-3-4-5-6-19(24)22-16-9-11-23(12-10-16)14-15-7-8-17(20)18(21)13-15;1-13-6-8-14(9-7-13)15-12-19-16(17-15)18-10-4-2-3-5-11-18/h7-8,13,16H,2-6,9-12,14H2,1H3,(H,22,24);6-9,12H,2-5,10-11H2,1H3.

What are the key properties of 2-(azepan-1-yl)-4-(4-methylphenyl)-1,3-thiazole;N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]heptanamide?

2-(azepan-1-yl)-4-(4-methylphenyl)-1,3-thiazole;N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]heptanamide has a molecular weight of 643.77 g/mol, XLogP of 9.54, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(azepan-1-yl)-4-(4-methylphenyl)-1,3-thiazole;N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]heptanamide is sourced from PubChem (CID 142182949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).