2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]acetamide

C25H29ClN4O2S — CID 4603295

About 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]acetamide

2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]acetamide (PubChem CID 4603295) has the molecular formula C25H29ClN4O2S and a molecular weight of 485.05 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]acetamide
• PubChem CID: 4603295
• Molecular Formula: C25H29ClN4O2S
• Molecular Weight: 485.05 g/mol
• Exact Mass: 484.17
• IUPAC Name: 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]acetamide
• SMILES: O=C(CSc1nc2cc(Cl)ccc2o1)Nc1ccc(N2CCN(C3CCCCC3)CC2)cc1
• InChI: InChI=1S/C25H29ClN4O2S/c26-18-6-11-23-22(16-18)28-25(32-23)33-17-24(31)27-19-7-9-21(10-8-19)30-14-12-29(13-15-30)20-4-2-1-3-5-20/h6-11,16,20H,1-5,12-15,17H2,(H,27,31)
• InChIKey: ZLJGBCWUEKYGBC-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 61.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.05
LogP ≤ 5	5.67
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-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]acetamide?

The IUPAC name of 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]acetamide (CID 4603295) is 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]acetamide.

What is the SMILES notation for 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]acetamide?

The canonical SMILES for 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]acetamide is O=C(CSc1nc2cc(Cl)ccc2o1)Nc1ccc(N2CCN(C3CCCCC3)CC2)cc1.

What is the InChIKey of 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]acetamide?

The InChIKey is ZLJGBCWUEKYGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O2S/c26-18-6-11-23-22(16-18)28-25(32-23)33-17-24(31)27-19-7-9-21(10-8-19)30-14-12-29(13-15-30)20-4-2-1-3-5-20/h6-11,16,20H,1-5,12-15,17H2,(H,27,31).

What are the key properties of 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]acetamide?

2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]acetamide has a molecular weight of 485.05 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]acetamide is sourced from PubChem (CID 4603295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).