3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]-N-cyclohexylbenzamide

C25H30N6O2 — CID 71456813

IUPAC3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]-N-cyclohexylbenzamide
SMILESO=C(NC1CCCCC1)c1cccc(CN2CCN(C(=O)n3nnc4ccccc43)CC2)c1
InChIInChI=1S/C25H30N6O2/c32-24(26-21-9-2-1-3-10-21)20-8-6-7-19(17-20)18-29-13-15-30(16-14-29)25(33)31-23-12-5-4-11-22(23)27-28-31/h4-8,11-12,17,21H,1-3,9-10,13-16,18H2,(H,26,32)
InChIKeyREMFBSJNHDVKJY-UHFFFAOYSA-N
MW446.56 g/mol
LogP3.28
Rot. Bonds4

About 3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]-N-cyclohexylbenzamide

3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]-N-cyclohexylbenzamide (PubChem CID 71456813) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]-N-cyclohexylbenzamide.

Molecular Properties

Compound Name3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]-N-cyclohexylbenzamide
PubChem CID71456813
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC Name3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]-N-cyclohexylbenzamide
SMILESO=C(NC1CCCCC1)c1cccc(CN2CCN(C(=O)n3nnc4ccccc43)CC2)c1
InChIInChI=1S/C25H30N6O2/c32-24(26-21-9-2-1-3-10-21)20-8-6-7-19(17-20)18-29-13-15-30(16-14-29)25(33)31-23-12-5-4-11-22(23)27-28-31/h4-8,11-12,17,21H,1-3,9-10,13-16,18H2,(H,26,32)
InChIKeyREMFBSJNHDVKJY-UHFFFAOYSA-N
XLogP3.28
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]-N-cyclohexylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1H-Benzotriazol-1-ylmethyl)benzamide
CID 726179
(4-Benzhydryl-piperazin-1-yl)-benzotriazol-1-yl-methanone
CID 71453311
[4-(5-Fluoro-benzotriazol-1-yl)-piperidin-1-yl]-m-tolyl-methanone
CID 645649
[4-(Benzotriazol-1-yl)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 1469544
N-[4-(benzotriazole-1-carbonyl)phenyl]butanamide
CID 2201551
(R)-1-((1H-benzo[d][1,2,3]triazol-1-yl)methyl)-4-(3-amino-4-(2,4,5-trifluorophenyl)butanoyl)piperazin-2-one
CID 54585462
5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitro-N-phenylbenzamide
CID 71453312
3-[[4-(Benzotriazole-1-carbonyl)piperazin-1-yl]methyl]benzoic acid
CID 71453314
[3-[[4-(Benzotriazole-1-carbonyl)piperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone
CID 71453315
Benzotriazol-1-yl-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]methanone
CID 71455022
4-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 71455025
5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitro-N-propan-2-ylbenzamide
CID 71456811

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]-N-cyclohexylbenzamide?
The IUPAC name of 3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]-N-cyclohexylbenzamide (CID 71456813) is 3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]-N-cyclohexylbenzamide.
What is the SMILES notation for 3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]-N-cyclohexylbenzamide?
The canonical SMILES for 3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]-N-cyclohexylbenzamide is O=C(NC1CCCCC1)c1cccc(CN2CCN(C(=O)n3nnc4ccccc43)CC2)c1.
What is the InChIKey of 3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]-N-cyclohexylbenzamide?
The InChIKey is REMFBSJNHDVKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2/c32-24(26-21-9-2-1-3-10-21)20-8-6-7-19(17-20)18-29-13-15-30(16-14-29)25(33)31-23-12-5-4-11-22(23)27-28-31/h4-8,11-12,17,21H,1-3,9-10,13-16,18H2,(H,26,32).
What are the key properties of 3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]-N-cyclohexylbenzamide?
3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]-N-cyclohexylbenzamide has a molecular weight of 446.56 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]-N-cyclohexylbenzamide is sourced from PubChem (CID 71456813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).