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

C26H23N5O5S — CID 137118481

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

N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide (PubChem CID 137118481) has the molecular formula C26H23N5O5S and a molecular weight of 517.57 g/mol. Its IUPAC name is N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide.

Molecular Properties

• Compound Name: N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
• PubChem CID: 137118481
• Molecular Formula: C26H23N5O5S
• Molecular Weight: 517.57 g/mol
• Exact Mass: 517.14
• IUPAC Name: N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
• SMILES: O=C(NC(=S)Nc1ccc(-c2nc3ccccc3o2)c(O)c1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C26H23N5O5S/c32-22-15-17(9-10-18(22)25-28-19-6-2-3-7-23(19)36-25)27-26(37)29-24(33)16-8-11-20(21(14-16)31(34)35)30-12-4-1-5-13-30/h2-3,6-11,14-15,32H,1,4-5,12-13H2,(H2,27,29,33,37)
• InChIKey: YCORTBRESLNLHW-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 133.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.57
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide (CID 137118481) is N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide.

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

The canonical SMILES for N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide is O=C(NC(=S)Nc1ccc(-c2nc3ccccc3o2)c(O)c1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1.

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

The InChIKey is YCORTBRESLNLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O5S/c32-22-15-17(9-10-18(22)25-28-19-6-2-3-7-23(19)36-25)27-26(37)29-24(33)16-8-11-20(21(14-16)31(34)35)30-12-4-1-5-13-30/h2-3,6-11,14-15,32H,1,4-5,12-13H2,(H2,27,29,33,37).

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

N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide has a molecular weight of 517.57 g/mol, XLogP of 5.23, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 137118481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).