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

C27H25N5O5S — CID 17316442

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

N-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide (PubChem CID 17316442) has the molecular formula C27H25N5O5S and a molecular weight of 531.59 g/mol. Its IUPAC name is N-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide.

Molecular Properties

• Compound Name: N-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
• PubChem CID: 17316442
• Molecular Formula: C27H25N5O5S
• Molecular Weight: 531.59 g/mol
• Exact Mass: 531.16
• IUPAC Name: N-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
• SMILES: COc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C27H25N5O5S/c1-36-23-12-10-18(26-28-19-7-3-4-8-24(19)37-26)15-20(23)29-27(38)30-25(33)17-9-11-21(22(16-17)32(34)35)31-13-5-2-6-14-31/h3-4,7-12,15-16H,2,5-6,13-14H2,1H3,(H2,29,30,33,38)
• InChIKey: XTBIUCPRYYXYEL-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-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide?

The IUPAC name of N-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide (CID 17316442) is N-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide.

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

The canonical SMILES for N-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide is COc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1.

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

The InChIKey is XTBIUCPRYYXYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O5S/c1-36-23-12-10-18(26-28-19-7-3-4-8-24(19)37-26)15-20(23)29-27(38)30-25(33)17-9-11-21(22(16-17)32(34)35)31-13-5-2-6-14-31/h3-4,7-12,15-16H,2,5-6,13-14H2,1H3,(H2,29,30,33,38).

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

N-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]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-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 17316442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).