N-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carboxamide

C20H29N7O — CID 134127553

IUPACN-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carboxamide
SMILESO=C(NC1CCC2NNNC2C1)N1CCCC(Cc2nc3ccccc3[nH]2)C1
InChIInChI=1S/C20H29N7O/c28-20(21-14-7-8-17-18(11-14)25-26-24-17)27-9-3-4-13(12-27)10-19-22-15-5-1-2-6-16(15)23-19/h1-2,5-6,13-14,17-18,24-26H,3-4,7-12H2,(H,21,28)(H,22,23)
InChIKeyXEWZPAHEUMJGOP-UHFFFAOYSA-N
MW383.50 g/mol
LogP1.43
Rot. Bonds3

About N-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carboxamide

N-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carboxamide (PubChem CID 134127553) has the molecular formula C20H29N7O and a molecular weight of 383.50 g/mol. Its IUPAC name is N-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carboxamide
PubChem CID134127553
Molecular FormulaC20H29N7O
Molecular Weight383.50 g/mol
Exact Mass383.24
IUPAC NameN-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carboxamide
SMILESO=C(NC1CCC2NNNC2C1)N1CCCC(Cc2nc3ccccc3[nH]2)C1
InChIInChI=1S/C20H29N7O/c28-20(21-14-7-8-17-18(11-14)25-26-24-17)27-9-3-4-13(12-27)10-19-22-15-5-1-2-6-16(15)23-19/h1-2,5-6,13-14,17-18,24-26H,3-4,7-12H2,(H,21,28)(H,22,23)
InChIKeyXEWZPAHEUMJGOP-UHFFFAOYSA-N
XLogP1.43
TPSA97.11 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 51.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze N-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(oxan-4-yl)methanone
CID 96580580
(3R)-3-(1H-benzimidazol-2-ylmethyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carboxamide
CID 125444272
1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-(2-ethylimidazol-1-yl)propan-1-one
CID 70775945
4-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]benzonitrile
CID 97112186
1-[3-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]phenyl]ethanone
CID 97126619
1-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 96581228
[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone
CID 95227399
1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
CID 72847798
5-[2-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
CID 70787291
2-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]methyl]-1H-benzimidazole
CID 46981222
5-[3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one
CID 91771611
[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(1-benzofuran-5-yl)methanone
CID 97150529

Frequently Asked Questions

What is the IUPAC name of N-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carboxamide?
The IUPAC name of N-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carboxamide (CID 134127553) is N-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carboxamide.
What is the SMILES notation for N-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carboxamide?
The canonical SMILES for N-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carboxamide is O=C(NC1CCC2NNNC2C1)N1CCCC(Cc2nc3ccccc3[nH]2)C1.
What is the InChIKey of N-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carboxamide?
The InChIKey is XEWZPAHEUMJGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7O/c28-20(21-14-7-8-17-18(11-14)25-26-24-17)27-9-3-4-13(12-27)10-19-22-15-5-1-2-6-16(15)23-19/h1-2,5-6,13-14,17-18,24-26H,3-4,7-12H2,(H,21,28)(H,22,23).
What are the key properties of N-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carboxamide?
N-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carboxamide has a molecular weight of 383.50 g/mol, XLogP of 1.43, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carboxamide is sourced from PubChem (CID 134127553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).