[4-(3-chlorophenyl)piperazin-1-yl]-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone

C32H34ClFN4O3S — CID 3410216

About [4-(3-chlorophenyl)piperazin-1-yl]-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone

[4-(3-chlorophenyl)piperazin-1-yl]-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone (PubChem CID 3410216) has the molecular formula C32H34ClFN4O3S and a molecular weight of 609.17 g/mol. Its IUPAC name is [4-(3-chlorophenyl)piperazin-1-yl]-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone.

Molecular Properties

• Compound Name: [4-(3-chlorophenyl)piperazin-1-yl]-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone
• PubChem CID: 3410216
• Molecular Formula: C32H34ClFN4O3S
• Molecular Weight: 609.17 g/mol
• Exact Mass: 608.20
• IUPAC Name: [4-(3-chlorophenyl)piperazin-1-yl]-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone
• SMILES: COc1ccc(CCN(Cc2ccc(F)cc2)Cc2nc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cs2)cc1OC
• InChI: InChI=1S/C32H34ClFN4O3S/c1-40-29-11-8-23(18-30(29)41-2)12-13-36(20-24-6-9-26(34)10-7-24)21-31-35-28(22-42-31)32(39)38-16-14-37(15-17-38)27-5-3-4-25(33)19-27/h3-11,18-19,22H,12-17,20-21H2,1-2H3
• InChIKey: MDCKJQAZKGOACN-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 58.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.17
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone?

The IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone (CID 3410216) is [4-(3-chlorophenyl)piperazin-1-yl]-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone.

What is the SMILES notation for [4-(3-chlorophenyl)piperazin-1-yl]-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone?

The canonical SMILES for [4-(3-chlorophenyl)piperazin-1-yl]-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone is COc1ccc(CCN(Cc2ccc(F)cc2)Cc2nc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cs2)cc1OC.

What is the InChIKey of [4-(3-chlorophenyl)piperazin-1-yl]-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone?

The InChIKey is MDCKJQAZKGOACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClFN4O3S/c1-40-29-11-8-23(18-30(29)41-2)12-13-36(20-24-6-9-26(34)10-7-24)21-31-35-28(22-42-31)32(39)38-16-14-37(15-17-38)27-5-3-4-25(33)19-27/h3-11,18-19,22H,12-17,20-21H2,1-2H3.

What are the key properties of [4-(3-chlorophenyl)piperazin-1-yl]-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone?

[4-(3-chlorophenyl)piperazin-1-yl]-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone has a molecular weight of 609.17 g/mol, XLogP of 6.16, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3-chlorophenyl)piperazin-1-yl]-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 3410216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).