N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide

C27H25N5O5S — CID 137066840

About N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide

N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide (PubChem CID 137066840) has the molecular formula C27H25N5O5S and a molecular weight of 531.59 g/mol. Its IUPAC name is N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide.

Molecular Properties

• Compound Name: N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
• PubChem CID: 137066840
• Molecular Formula: C27H25N5O5S
• Molecular Weight: 531.59 g/mol
• Exact Mass: 531.16
• IUPAC Name: N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
• SMILES: Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4ccc(N5CCCCC5)c([N+](=O)[O-])c4)cc3O)oc2c1
• InChI: InChI=1S/C27H25N5O5S/c1-16-5-9-20-24(13-16)37-26(29-20)19-8-7-18(15-23(19)33)28-27(38)30-25(34)17-6-10-21(22(14-17)32(35)36)31-11-3-2-4-12-31/h5-10,13-15,33H,2-4,11-12H2,1H3,(H2,28,30,34,38)
• InChIKey: MOISKHUMKMIDJE-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 133.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.59
LogP ≤ 5	5.53
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-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide?

The IUPAC name of N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide (CID 137066840) is N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide.

What is the SMILES notation for N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide?

The canonical SMILES for N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide is Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4ccc(N5CCCCC5)c([N+](=O)[O-])c4)cc3O)oc2c1.

What is the InChIKey of N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide?

The InChIKey is MOISKHUMKMIDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O5S/c1-16-5-9-20-24(13-16)37-26(29-20)19-8-7-18(15-23(19)33)28-27(38)30-25(34)17-6-10-21(22(14-17)32(35)36)31-11-3-2-4-12-31/h5-10,13-15,33H,2-4,11-12H2,1H3,(H2,28,30,34,38).

What are the key properties of N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide?

N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide has a molecular weight of 531.59 g/mol, XLogP of 5.53, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 137066840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).