2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[4-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide

C29H27ClN4O3S2 — CID 4012973

About 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[4-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide

2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[4-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide (PubChem CID 4012973) has the molecular formula C29H27ClN4O3S2 and a molecular weight of 579.15 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[4-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[4-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide
• PubChem CID: 4012973
• Molecular Formula: C29H27ClN4O3S2
• Molecular Weight: 579.15 g/mol
• Exact Mass: 578.12
• IUPAC Name: 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[4-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide
• SMILES: COc1cccc(C(=O)N2CCN(c3ccc(NC(=O)CSc4nc(-c5ccc(Cl)cc5)cs4)cc3)CC2)c1
• InChI: InChI=1S/C29H27ClN4O3S2/c1-37-25-4-2-3-21(17-25)28(36)34-15-13-33(14-16-34)24-11-9-23(10-12-24)31-27(35)19-39-29-32-26(18-38-29)20-5-7-22(30)8-6-20/h2-12,17-18H,13-16,19H2,1H3,(H,31,35)
• InChIKey: FTAIMPRPZWRWSA-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.15
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[4-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide?

The IUPAC name of 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[4-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide (CID 4012973) is 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[4-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide.

What is the SMILES notation for 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[4-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide?

The canonical SMILES for 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[4-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide is COc1cccc(C(=O)N2CCN(c3ccc(NC(=O)CSc4nc(-c5ccc(Cl)cc5)cs4)cc3)CC2)c1.

What is the InChIKey of 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[4-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide?

The InChIKey is FTAIMPRPZWRWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN4O3S2/c1-37-25-4-2-3-21(17-25)28(36)34-15-13-33(14-16-34)24-11-9-23(10-12-24)31-27(35)19-39-29-32-26(18-38-29)20-5-7-22(30)8-6-20/h2-12,17-18H,13-16,19H2,1H3,(H,31,35).

What are the key properties of 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[4-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide?

2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[4-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide has a molecular weight of 579.15 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[4-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide is sourced from PubChem (CID 4012973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).