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

C28H27N5O4S — CID 17316505

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

N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide (PubChem CID 17316505) has the molecular formula C28H27N5O4S and a molecular weight of 529.62 g/mol. Its IUPAC name is N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide.

Molecular Properties

• Compound Name: N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
• PubChem CID: 17316505
• Molecular Formula: C28H27N5O4S
• Molecular Weight: 529.62 g/mol
• Exact Mass: 529.18
• IUPAC Name: N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
• SMILES: Cc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(N5CCCCC5)c([N+](=O)[O-])c4)c3)nc2c1
• InChI: InChI=1S/C28H27N5O4S/c1-17-6-11-25-22(14-17)29-27(37-25)20-8-7-18(2)21(15-20)30-28(38)31-26(34)19-9-10-23(24(16-19)33(35)36)32-12-4-3-5-13-32/h6-11,14-16H,3-5,12-13H2,1-2H3,(H2,30,31,34,38)
• InChIKey: MXZPYYUXUYJITJ-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-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide?

The IUPAC name of N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide (CID 17316505) is N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide.

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

The canonical SMILES for N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide is Cc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(N5CCCCC5)c([N+](=O)[O-])c4)c3)nc2c1.

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

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

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

N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]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-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 17316505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).