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

C26H29ClN4O2S2 — CID 3963869

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

2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]acetamide (PubChem CID 3963869) has the molecular formula C26H29ClN4O2S2 and a molecular weight of 529.13 g/mol. Its IUPAC name is 2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]acetamide
• PubChem CID: 3963869
• Molecular Formula: C26H29ClN4O2S2
• Molecular Weight: 529.13 g/mol
• Exact Mass: 528.14
• IUPAC Name: 2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]acetamide
• SMILES: CC(C)(C)c1csc(SCC(=O)Nc2ccc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)cc2)n1
• InChI: InChI=1S/C26H29ClN4O2S2/c1-26(2,3)22-16-34-25(29-22)35-17-23(32)28-20-8-10-21(11-9-20)30-12-14-31(15-13-30)24(33)18-4-6-19(27)7-5-18/h4-11,16H,12-15,17H2,1-3H3,(H,28,32)
• InChIKey: MWJHWSIFMCFURQ-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.13
LogP ≤ 5	5.79
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 2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]acetamide?

The IUPAC name of 2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]acetamide (CID 3963869) is 2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]acetamide.

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

The canonical SMILES for 2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]acetamide is CC(C)(C)c1csc(SCC(=O)Nc2ccc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)cc2)n1.

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

The InChIKey is MWJHWSIFMCFURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O2S2/c1-26(2,3)22-16-34-25(29-22)35-17-23(32)28-20-8-10-21(11-9-20)30-12-14-31(15-13-30)24(33)18-4-6-19(27)7-5-18/h4-11,16H,12-15,17H2,1-3H3,(H,28,32).

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

2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]acetamide has a molecular weight of 529.13 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]acetamide is sourced from PubChem (CID 3963869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).