N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

C26H23N5O4S — CID 17114927

About N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 17114927) has the molecular formula C26H23N5O4S and a molecular weight of 501.57 g/mol. Its IUPAC name is N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

• Compound Name: N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
• PubChem CID: 17114927
• Molecular Formula: C26H23N5O4S
• Molecular Weight: 501.57 g/mol
• Exact Mass: 501.15
• IUPAC Name: N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
• SMILES: O=C(NC(=S)NCc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C26H23N5O4S/c32-24(19-11-12-21(22(15-19)31(33)34)30-13-3-4-14-30)29-26(36)27-16-17-7-9-18(10-8-17)25-28-20-5-1-2-6-23(20)35-25/h1-2,5-12,15H,3-4,13-14,16H2,(H2,27,29,32,36)
• InChIKey: VCECQGJLUAVLKL-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 113.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.57
LogP ≤ 5	4.81
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 N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?

The IUPAC name of N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 17114927) is N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

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

The canonical SMILES for N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is O=C(NC(=S)NCc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.

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

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

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

N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 501.57 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 17114927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).