5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-N-cyclohexyl-2-nitrobenzamide

C24H27N7O4 — CID 71462208

IUPAC5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-N-cyclohexyl-2-nitrobenzamide
SMILESO=C(NC1CCCCC1)c1cc(N2CCN(C(=O)n3nnc4ccccc43)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C24H27N7O4/c32-23(25-17-6-2-1-3-7-17)19-16-18(10-11-21(19)31(34)35)28-12-14-29(15-13-28)24(33)30-22-9-5-4-8-20(22)26-27-30/h4-5,8-11,16-17H,1-3,6-7,12-15H2,(H,25,32)
InChIKeyXJSYOJOQDGPJLF-UHFFFAOYSA-N
MW477.53 g/mol
LogP3.19
Rot. Bonds4

About 5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-N-cyclohexyl-2-nitrobenzamide

5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-N-cyclohexyl-2-nitrobenzamide (PubChem CID 71462208) has the molecular formula C24H27N7O4 and a molecular weight of 477.53 g/mol. Its IUPAC name is 5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-N-cyclohexyl-2-nitrobenzamide.

Molecular Properties

Compound Name5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-N-cyclohexyl-2-nitrobenzamide
PubChem CID71462208
Molecular FormulaC24H27N7O4
Molecular Weight477.53 g/mol
Exact Mass477.21
IUPAC Name5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-N-cyclohexyl-2-nitrobenzamide
SMILESO=C(NC1CCCCC1)c1cc(N2CCN(C(=O)n3nnc4ccccc43)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C24H27N7O4/c32-23(25-17-6-2-1-3-7-17)19-16-18(10-11-21(19)31(34)35)28-12-14-29(15-13-28)24(33)30-22-9-5-4-8-20(22)26-27-30/h4-5,8-11,16-17H,1-3,6-7,12-15H2,(H,25,32)
InChIKeyXJSYOJOQDGPJLF-UHFFFAOYSA-N
XLogP3.19
TPSA126.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-N-cyclohexyl-2-nitrobenzamide?
The IUPAC name of 5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-N-cyclohexyl-2-nitrobenzamide (CID 71462208) is 5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-N-cyclohexyl-2-nitrobenzamide.
What is the SMILES notation for 5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-N-cyclohexyl-2-nitrobenzamide?
The canonical SMILES for 5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-N-cyclohexyl-2-nitrobenzamide is O=C(NC1CCCCC1)c1cc(N2CCN(C(=O)n3nnc4ccccc43)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-N-cyclohexyl-2-nitrobenzamide?
The InChIKey is XJSYOJOQDGPJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O4/c32-23(25-17-6-2-1-3-7-17)19-16-18(10-11-21(19)31(34)35)28-12-14-29(15-13-28)24(33)30-22-9-5-4-8-20(22)26-27-30/h4-5,8-11,16-17H,1-3,6-7,12-15H2,(H,25,32).
What are the key properties of 5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-N-cyclohexyl-2-nitrobenzamide?
5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-N-cyclohexyl-2-nitrobenzamide has a molecular weight of 477.53 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-N-cyclohexyl-2-nitrobenzamide is sourced from PubChem (CID 71462208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).