2-(piperazin-2-yl)-1H-1,3-benzodiazole-4-carboxamide

C12H15N5O — CID 18428022

IUPAC2-piperazin-2-yl-1H-benzimidazole-4-carboxamide
SMILESC1CNC(CN1)C2=NC3=C(C=CC=C3N2)C(=O)N
InChIInChI=1S/C12H15N5O/c13-11(18)7-2-1-3-8-10(7)17-12(16-8)9-6-14-4-5-15-9/h1-3,9,14-15H,4-6H2,(H2,13,18)(H,16,17)
InChIKeyPNRIMHRPMGAVEB-UHFFFAOYSA-N
MW245.28 g/mol
LogP-0.90
Rot. Bonds2

About 2-(piperazin-2-yl)-1H-1,3-benzodiazole-4-carboxamide

2-(piperazin-2-yl)-1H-1,3-benzodiazole-4-carboxamide (PubChem CID 18428022) has the molecular formula C12H15N5O and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-piperazin-2-yl-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-(piperazin-2-yl)-1H-1,3-benzodiazole-4-carboxamide
PubChem CID18428022
Molecular FormulaC12H15N5O
Molecular Weight245.28 g/mol
Exact Mass245.13
IUPAC Name2-piperazin-2-yl-1H-benzimidazole-4-carboxamide
SMILESC1CNC(CN1)C2=NC3=C(C=CC=C3N2)C(=O)N
InChIInChI=1S/C12H15N5O/c13-11(18)7-2-1-3-8-10(7)17-12(16-8)9-6-14-4-5-15-9/h1-3,9,14-15H,4-6H2,(H2,13,18)(H,16,17)
InChIKeyPNRIMHRPMGAVEB-UHFFFAOYSA-N
XLogP-0.90
TPSA95.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity324

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 5-0.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(piperazin-2-yl)-1H-1,3-benzodiazole-4-carboxamide?
The IUPAC name of 2-(piperazin-2-yl)-1H-1,3-benzodiazole-4-carboxamide (CID 18428022) is 2-piperazin-2-yl-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-(piperazin-2-yl)-1H-1,3-benzodiazole-4-carboxamide?
The canonical SMILES for 2-(piperazin-2-yl)-1H-1,3-benzodiazole-4-carboxamide is C1CNC(CN1)C2=NC3=C(C=CC=C3N2)C(=O)N.
What is the InChIKey of 2-(piperazin-2-yl)-1H-1,3-benzodiazole-4-carboxamide?
The InChIKey is PNRIMHRPMGAVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O/c13-11(18)7-2-1-3-8-10(7)17-12(16-8)9-6-14-4-5-15-9/h1-3,9,14-15H,4-6H2,(H2,13,18)(H,16,17).
What are the key properties of 2-(piperazin-2-yl)-1H-1,3-benzodiazole-4-carboxamide?
2-(piperazin-2-yl)-1H-1,3-benzodiazole-4-carboxamide has a molecular weight of 245.28 g/mol, XLogP of -0.90, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(piperazin-2-yl)-1H-1,3-benzodiazole-4-carboxamide is sourced from PubChem (CID 18428022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).