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

C29H27ClN4O2S2 — CID 4588545

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

N-[4-[4-(2-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide (PubChem CID 4588545) has the molecular formula C29H27ClN4O2S2 and a molecular weight of 563.15 g/mol. Its IUPAC name is N-[4-[4-(2-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[4-(2-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 4588545
• Molecular Formula: C29H27ClN4O2S2
• Molecular Weight: 563.15 g/mol
• Exact Mass: 562.13
• IUPAC Name: N-[4-[4-(2-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
• SMILES: Cc1ccc(-c2csc(SCC(=O)Nc3ccc(N4CCN(C(=O)c5ccccc5Cl)CC4)cc3)n2)cc1
• InChI: InChI=1S/C29H27ClN4O2S2/c1-20-6-8-21(9-7-20)26-18-37-29(32-26)38-19-27(35)31-22-10-12-23(13-11-22)33-14-16-34(17-15-33)28(36)24-4-2-3-5-25(24)30/h2-13,18H,14-17,19H2,1H3,(H,31,35)
• InChIKey: IQHRGCZMJMLHOY-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.15
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-[4-(2-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide (CID 4588545) is N-[4-[4-(2-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[4-[4-(2-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide is Cc1ccc(-c2csc(SCC(=O)Nc3ccc(N4CCN(C(=O)c5ccccc5Cl)CC4)cc3)n2)cc1.

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

The InChIKey is IQHRGCZMJMLHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN4O2S2/c1-20-6-8-21(9-7-20)26-18-37-29(32-26)38-19-27(35)31-22-10-12-23(13-11-22)33-14-16-34(17-15-33)28(36)24-4-2-3-5-25(24)30/h2-13,18H,14-17,19H2,1H3,(H,31,35).

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

N-[4-[4-(2-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide has a molecular weight of 563.15 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(2-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 4588545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).