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

C28H27N5O4S — CID 17316577

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

N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide (PubChem CID 17316577) has the molecular formula C28H27N5O4S and a molecular weight of 529.62 g/mol. Its IUPAC name is N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide.

Molecular Properties

• Compound Name: N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
• PubChem CID: 17316577
• Molecular Formula: C28H27N5O4S
• Molecular Weight: 529.62 g/mol
• Exact Mass: 529.18
• IUPAC Name: N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
• SMILES: Cc1cc(C)cc(-c2nc3cc(NC(=S)NC(=O)c4ccc(N5CCCCC5)c([N+](=O)[O-])c4)ccc3o2)c1
• InChI: InChI=1S/C28H27N5O4S/c1-17-12-18(2)14-20(13-17)27-30-22-16-21(7-9-25(22)37-27)29-28(38)31-26(34)19-6-8-23(24(15-19)33(35)36)32-10-4-3-5-11-32/h6-9,12-16H,3-5,10-11H2,1-2H3,(H2,29,31,34,38)
• InChIKey: ISGXCLOHDKEPPO-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 113.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.62
LogP ≤ 5	6.14
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-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide?

The IUPAC name of N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide (CID 17316577) is N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide.

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

The canonical SMILES for N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide is Cc1cc(C)cc(-c2nc3cc(NC(=S)NC(=O)c4ccc(N5CCCCC5)c([N+](=O)[O-])c4)ccc3o2)c1.

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

The InChIKey is ISGXCLOHDKEPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O4S/c1-17-12-18(2)14-20(13-17)27-30-22-16-21(7-9-25(22)37-27)29-28(38)31-26(34)19-6-8-23(24(15-19)33(35)36)32-10-4-3-5-11-32/h6-9,12-16H,3-5,10-11H2,1-2H3,(H2,29,31,34,38).

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

N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide has a molecular weight of 529.62 g/mol, XLogP of 6.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 17316577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).