3-nitro-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-4-piperidin-1-ylbenzamide

C26H23N5O4S — CID 17113753

About 3-nitro-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-4-piperidin-1-ylbenzamide

3-nitro-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-4-piperidin-1-ylbenzamide (PubChem CID 17113753) has the molecular formula C26H23N5O4S and a molecular weight of 501.57 g/mol. Its IUPAC name is 3-nitro-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-4-piperidin-1-ylbenzamide.

Molecular Properties

• Compound Name: 3-nitro-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-4-piperidin-1-ylbenzamide
• PubChem CID: 17113753
• Molecular Formula: C26H23N5O4S
• Molecular Weight: 501.57 g/mol
• Exact Mass: 501.15
• IUPAC Name: 3-nitro-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-4-piperidin-1-ylbenzamide
• SMILES: O=C(NC(=S)Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C26H23N5O4S/c32-24(18-9-11-21(22(15-18)31(33)34)30-13-5-2-6-14-30)29-26(36)27-19-10-12-23-20(16-19)28-25(35-23)17-7-3-1-4-8-17/h1,3-4,7-12,15-16H,2,5-6,13-14H2,(H2,27,29,32,36)
• InChIKey: VNUBGURWCRCGCE-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 113.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.57
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-4-piperidin-1-ylbenzamide?

The IUPAC name of 3-nitro-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-4-piperidin-1-ylbenzamide (CID 17113753) is 3-nitro-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-4-piperidin-1-ylbenzamide.

What is the SMILES notation for 3-nitro-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-4-piperidin-1-ylbenzamide?

The canonical SMILES for 3-nitro-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-4-piperidin-1-ylbenzamide is O=C(NC(=S)Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1.

What is the InChIKey of 3-nitro-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-4-piperidin-1-ylbenzamide?

The InChIKey is VNUBGURWCRCGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O4S/c32-24(18-9-11-21(22(15-18)31(33)34)30-13-5-2-6-14-30)29-26(36)27-19-10-12-23-20(16-19)28-25(35-23)17-7-3-1-4-8-17/h1,3-4,7-12,15-16H,2,5-6,13-14H2,(H2,27,29,32,36).

What are the key properties of 3-nitro-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-4-piperidin-1-ylbenzamide?

3-nitro-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-4-piperidin-1-ylbenzamide has a molecular weight of 501.57 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-nitro-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 17113753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).