1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one

C17H20N6O — CID 95869645

IUPAC1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
SMILESO=C(CCn1cnnc1)N1CCC[C@H](c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C17H20N6O/c24-16(7-9-22-11-18-19-12-22)23-8-3-4-13(10-23)17-20-14-5-1-2-6-15(14)21-17/h1-2,5-6,11-13H,3-4,7-10H2,(H,20,21)/t13-/m0/s1
InChIKeyPBYNKHOPRGJPNK-ZDUSSCGKSA-N
MW324.39 g/mol
LogP1.95
Rot. Bonds4

About 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one

1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one (PubChem CID 95869645) has the molecular formula C17H20N6O and a molecular weight of 324.39 g/mol. Its IUPAC name is 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
PubChem CID95869645
Molecular FormulaC17H20N6O
Molecular Weight324.39 g/mol
Exact Mass324.17
IUPAC Name1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
SMILESO=C(CCn1cnnc1)N1CCC[C@H](c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C17H20N6O/c24-16(7-9-22-11-18-19-12-22)23-8-3-4-13(10-23)17-20-14-5-1-2-6-15(14)21-17/h1-2,5-6,11-13H,3-4,7-10H2,(H,20,21)/t13-/m0/s1
InChIKeyPBYNKHOPRGJPNK-ZDUSSCGKSA-N
XLogP1.95
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 51327259
1-[4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutyl]pyrrolidine-2,5-dione
CID 46971035
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-methoxyethanone
CID 47140725
2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 43981456
1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 51725949
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-chlorophenyl)butan-1-one
CID 55790773
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(2-fluorophenoxy)propan-1-one
CID 56807357
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(benzotriazol-1-yl)ethanone
CID 46542392
1-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2,2,2-trifluoroethanone
CID 94811323
N-[4-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutyl]-2,2-dimethylpropanamide
CID 51728801
N-[4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutyl]-2,2-dimethylpropanamide
CID 51728802
methyl N-[2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]carbamate
CID 94179831

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one?
The IUPAC name of 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one (CID 95869645) is 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one?
The canonical SMILES for 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one is O=C(CCn1cnnc1)N1CCC[C@H](c2nc3ccccc3[nH]2)C1.
What is the InChIKey of 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one?
The InChIKey is PBYNKHOPRGJPNK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20N6O/c24-16(7-9-22-11-18-19-12-22)23-8-3-4-13(10-23)17-20-14-5-1-2-6-15(14)21-17/h1-2,5-6,11-13H,3-4,7-10H2,(H,20,21)/t13-/m0/s1.
What are the key properties of 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one?
1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one has a molecular weight of 324.39 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one is sourced from PubChem (CID 95869645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).