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

C28H27N5O5S — CID 3408044

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

N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide (PubChem CID 3408044) has the molecular formula C28H27N5O5S and a molecular weight of 545.62 g/mol. Its IUPAC name is N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide.

Molecular Properties

• Compound Name: N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
• PubChem CID: 3408044
• Molecular Formula: C28H27N5O5S
• Molecular Weight: 545.62 g/mol
• Exact Mass: 545.17
• IUPAC Name: N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
• SMILES: COc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(N5CCCCC5)c([N+](=O)[O-])c4)c3)nc2c1
• InChI: InChI=1S/C28H27N5O5S/c1-17-6-7-19(27-29-22-16-20(37-2)9-11-25(22)38-27)14-21(17)30-28(39)31-26(34)18-8-10-23(24(15-18)33(35)36)32-12-4-3-5-13-32/h6-11,14-16H,3-5,12-13H2,1-2H3,(H2,30,31,34,39)
• InChIKey: RJKNJUHSQNHGOP-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 122.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.62
LogP ≤ 5	5.84
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-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide?

The IUPAC name of N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide (CID 3408044) is N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide.

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

The canonical SMILES for N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide is COc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(N5CCCCC5)c([N+](=O)[O-])c4)c3)nc2c1.

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

The InChIKey is RJKNJUHSQNHGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O5S/c1-17-6-7-19(27-29-22-16-20(37-2)9-11-25(22)38-27)14-21(17)30-28(39)31-26(34)18-8-10-23(24(15-18)33(35)36)32-12-4-3-5-13-32/h6-11,14-16H,3-5,12-13H2,1-2H3,(H2,30,31,34,39).

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

N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide has a molecular weight of 545.62 g/mol, XLogP of 5.84, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 3408044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).