N-(3-chloro-2-piperidin-1-ylphenyl)-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C21H20ClN5O4S — CID 4695392

About N-(3-chloro-2-piperidin-1-ylphenyl)-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-(3-chloro-2-piperidin-1-ylphenyl)-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 4695392) has the molecular formula C21H20ClN5O4S and a molecular weight of 473.94 g/mol. Its IUPAC name is N-(3-chloro-2-piperidin-1-ylphenyl)-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-2-piperidin-1-ylphenyl)-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 4695392
• Molecular Formula: C21H20ClN5O4S
• Molecular Weight: 473.94 g/mol
• Exact Mass: 473.09
• IUPAC Name: N-(3-chloro-2-piperidin-1-ylphenyl)-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• SMILES: O=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1cccc(Cl)c1N1CCCCC1
• InChI: InChI=1S/C21H20ClN5O4S/c22-16-5-4-6-17(19(16)26-11-2-1-3-12-26)23-18(28)13-32-21-25-24-20(31-21)14-7-9-15(10-8-14)27(29)30/h4-10H,1-3,11-13H2,(H,23,28)
• InChIKey: NKULSUGCZRZRFS-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 114.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.94
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-piperidin-1-ylphenyl)-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-(3-chloro-2-piperidin-1-ylphenyl)-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 4695392) is N-(3-chloro-2-piperidin-1-ylphenyl)-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(3-chloro-2-piperidin-1-ylphenyl)-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-(3-chloro-2-piperidin-1-ylphenyl)-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is O=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1cccc(Cl)c1N1CCCCC1.

What is the InChIKey of N-(3-chloro-2-piperidin-1-ylphenyl)-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is NKULSUGCZRZRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O4S/c22-16-5-4-6-17(19(16)26-11-2-1-3-12-26)23-18(28)13-32-21-25-24-20(31-21)14-7-9-15(10-8-14)27(29)30/h4-10H,1-3,11-13H2,(H,23,28).

What are the key properties of N-(3-chloro-2-piperidin-1-ylphenyl)-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

N-(3-chloro-2-piperidin-1-ylphenyl)-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 473.94 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-2-piperidin-1-ylphenyl)-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 4695392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).