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

C25H24N6O2 — CID 71458675

IUPAC3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]-N-phenylbenzamide
SMILESO=C(Nc1ccccc1)c1cccc(CN2CCN(C(=O)n3nnc4ccccc43)CC2)c1
InChIInChI=1S/C25H24N6O2/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/h1-12,17H,13-16,18H2,(H,26,32)
InChIKeyDCVLGQNYMNDDTI-UHFFFAOYSA-N
MW440.51 g/mol
LogP3.47
Rot. Bonds4

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

3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]-N-phenylbenzamide (PubChem CID 71458675) has the molecular formula C25H24N6O2 and a molecular weight of 440.51 g/mol. Its IUPAC name is 3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]-N-phenylbenzamide.

Molecular Properties

Compound Name3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]-N-phenylbenzamide
PubChem CID71458675
Molecular FormulaC25H24N6O2
Molecular Weight440.51 g/mol
Exact Mass440.20
IUPAC Name3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]-N-phenylbenzamide
SMILESO=C(Nc1ccccc1)c1cccc(CN2CCN(C(=O)n3nnc4ccccc43)CC2)c1
InChIInChI=1S/C25H24N6O2/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/h1-12,17H,13-16,18H2,(H,26,32)
InChIKeyDCVLGQNYMNDDTI-UHFFFAOYSA-N
XLogP3.47
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]-N-phenylbenzamide?
The IUPAC name of 3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]-N-phenylbenzamide (CID 71458675) is 3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]-N-phenylbenzamide.
What is the SMILES notation for 3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]-N-phenylbenzamide?
The canonical SMILES for 3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]-N-phenylbenzamide 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-phenylbenzamide?
The InChIKey is DCVLGQNYMNDDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O2/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/h1-12,17H,13-16,18H2,(H,26,32).
What are the key properties of 3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]-N-phenylbenzamide?
3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]-N-phenylbenzamide has a molecular weight of 440.51 g/mol, XLogP of 3.47, 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-phenylbenzamide is sourced from PubChem (CID 71458675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).