N-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide

C13H15N5O — CID 91902407

IUPACN-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide
SMILESO=C(Nc1nc2ccccc2[nH]1)C1=NCCCCN1
InChIInChI=1S/C13H15N5O/c19-12(11-14-7-3-4-8-15-11)18-13-16-9-5-1-2-6-10(9)17-13/h1-2,5-6H,3-4,7-8H2,(H,14,15)(H2,16,17,18,19)
InChIKeyOEJRWPWJSNFOFM-UHFFFAOYSA-N
MW257.30 g/mol
LogP1.28
Rot. Bonds2

About N-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide

N-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide (PubChem CID 91902407) has the molecular formula C13H15N5O and a molecular weight of 257.30 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide
PubChem CID91902407
Molecular FormulaC13H15N5O
Molecular Weight257.30 g/mol
Exact Mass257.13
IUPAC NameN-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide
SMILESO=C(Nc1nc2ccccc2[nH]1)C1=NCCCCN1
InChIInChI=1S/C13H15N5O/c19-12(11-14-7-3-4-8-15-11)18-13-16-9-5-1-2-6-10(9)17-13/h1-2,5-6H,3-4,7-8H2,(H,14,15)(H2,16,17,18,19)
InChIKeyOEJRWPWJSNFOFM-UHFFFAOYSA-N
XLogP1.28
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1H-benzimidazol-2-yl)-1H-benzimidazole-2-carboxamide
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N-(1H-benzimidazol-2-yl)pyridine-4-carboxamide
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N-(1H-benzimidazol-2-yl)-2-fluorobenzamide
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N-(1H-benzimidazol-2-yl)-1,2-thiazole-5-carboxamide
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1-(1H-benzimidazol-2-yl)-3-cyclohexylurea
CID 4159955
N-(1H-benzimidazol-2-yl)bicyclo[4.1.0]heptane-7-carboxamide
CID 79140104
N-(1H-benzimidazol-2-yl)-5-chloro-2-fluorobenzamide
CID 51229012
N-(1H-benzimidazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3547940
methyl N-(1H-benzimidazol-2-yl)carbamoperoxoate
CID 13411944
1,3-bis(1H-benzimidazol-2-ylcarbamoyl)-1,3-dimethylurea
CID 171986665
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CID 119261485

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide?
The IUPAC name of N-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide (CID 91902407) is N-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide.
What is the SMILES notation for N-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide?
The canonical SMILES for N-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide is O=C(Nc1nc2ccccc2[nH]1)C1=NCCCCN1.
What is the InChIKey of N-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide?
The InChIKey is OEJRWPWJSNFOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O/c19-12(11-14-7-3-4-8-15-11)18-13-16-9-5-1-2-6-10(9)17-13/h1-2,5-6H,3-4,7-8H2,(H,14,15)(H2,16,17,18,19).
What are the key properties of N-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide?
N-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide has a molecular weight of 257.30 g/mol, XLogP of 1.28, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide is sourced from PubChem (CID 91902407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).