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

C30H33N5O2S — CID 5097479

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

N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide (PubChem CID 5097479) has the molecular formula C30H33N5O2S and a molecular weight of 527.69 g/mol. Its IUPAC name is N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
• PubChem CID: 5097479
• Molecular Formula: C30H33N5O2S
• Molecular Weight: 527.69 g/mol
• Exact Mass: 527.24
• IUPAC Name: N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
• SMILES: O=C(CSc1nnc(-c2ccc3ccccc3c2)o1)Nc1ccc(N2CCN(C3CCCCC3)CC2)cc1
• InChI: InChI=1S/C30H33N5O2S/c36-28(21-38-30-33-32-29(37-30)24-11-10-22-6-4-5-7-23(22)20-24)31-25-12-14-27(15-13-25)35-18-16-34(17-19-35)26-8-2-1-3-9-26/h4-7,10-15,20,26H,1-3,8-9,16-19,21H2,(H,31,36)
• InChIKey: SSCGURGXAMAQHB-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 74.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.69
LogP ≤ 5	6.08
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 N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide?

The IUPAC name of N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide (CID 5097479) is N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide is O=C(CSc1nnc(-c2ccc3ccccc3c2)o1)Nc1ccc(N2CCN(C3CCCCC3)CC2)cc1.

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

The InChIKey is SSCGURGXAMAQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O2S/c36-28(21-38-30-33-32-29(37-30)24-11-10-22-6-4-5-7-23(22)20-24)31-25-12-14-27(15-13-25)35-18-16-34(17-19-35)26-8-2-1-3-9-26/h4-7,10-15,20,26H,1-3,8-9,16-19,21H2,(H,31,36).

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

N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 527.69 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 5097479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).