4-[[4-cyclohexyl-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide

C29H27N9O4S — CID 23550036

About 4-[[4-cyclohexyl-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide

4-[[4-cyclohexyl-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 23550036) has the molecular formula C29H27N9O4S and a molecular weight of 597.66 g/mol. Its IUPAC name is 4-[[4-cyclohexyl-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

• Compound Name: 4-[[4-cyclohexyl-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
• PubChem CID: 23550036
• Molecular Formula: C29H27N9O4S
• Molecular Weight: 597.66 g/mol
• Exact Mass: 597.19
• IUPAC Name: 4-[[4-cyclohexyl-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
• SMILES: O=C(Nc1nn[nH]n1)c1ccc(CN(C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)c2ccc(C3CCCCC3)cc2)cc1
• InChI: InChI=1S/C29H27N9O4S/c39-26(31-27-33-35-36-34-27)21-8-6-18(7-9-21)17-37(22-12-10-20(11-13-22)19-4-2-1-3-5-19)29(40)32-28-30-24-15-14-23(38(41)42)16-25(24)43-28/h6-16,19H,1-5,17H2,(H,30,32,40)(H2,31,33,34,35,36,39)
• InChIKey: LKQMGLIBFRKBKH-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 171.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.66
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-cyclohexyl-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?

The IUPAC name of 4-[[4-cyclohexyl-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 23550036) is 4-[[4-cyclohexyl-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide.

What is the SMILES notation for 4-[[4-cyclohexyl-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?

The canonical SMILES for 4-[[4-cyclohexyl-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide is O=C(Nc1nn[nH]n1)c1ccc(CN(C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)c2ccc(C3CCCCC3)cc2)cc1.

What is the InChIKey of 4-[[4-cyclohexyl-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?

The InChIKey is LKQMGLIBFRKBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N9O4S/c39-26(31-27-33-35-36-34-27)21-8-6-18(7-9-21)17-37(22-12-10-20(11-13-22)19-4-2-1-3-5-19)29(40)32-28-30-24-15-14-23(38(41)42)16-25(24)43-28/h6-16,19H,1-5,17H2,(H,30,32,40)(H2,31,33,34,35,36,39).

What are the key properties of 4-[[4-cyclohexyl-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?

4-[[4-cyclohexyl-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 597.66 g/mol, XLogP of 6.26, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-cyclohexyl-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 23550036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).