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

C27H25N5O5S — CID 3694260

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

N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide (PubChem CID 3694260) has the molecular formula C27H25N5O5S and a molecular weight of 531.59 g/mol. Its IUPAC name is N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide.

Molecular Properties

• Compound Name: N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
• PubChem CID: 3694260
• Molecular Formula: C27H25N5O5S
• Molecular Weight: 531.59 g/mol
• Exact Mass: 531.16
• IUPAC Name: N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
• SMILES: COc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(N5CCCCC5)c([N+](=O)[O-])c4)cc3)nc2c1
• InChI: InChI=1S/C27H25N5O5S/c1-36-20-10-12-24-21(16-20)29-26(37-24)17-5-8-19(9-6-17)28-27(38)30-25(33)18-7-11-22(23(15-18)32(34)35)31-13-3-2-4-14-31/h5-12,15-16H,2-4,13-14H2,1H3,(H2,28,30,33,38)
• InChIKey: LZKCEGMAOQMNHW-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 122.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.59
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
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-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide?

The IUPAC name of N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide (CID 3694260) is N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide.

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

The canonical SMILES for N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide is COc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(N5CCCCC5)c([N+](=O)[O-])c4)cc3)nc2c1.

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

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

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

N-[[4-(5-methoxy-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, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 3694260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).