2-(2-propylbenzimidazol-1-yl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propan-1-one

C20H25N7O2 — CID 46993472

IUPAC2-(2-propylbenzimidazol-1-yl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propan-1-one
SMILESCCCc1nc2ccccc2n1C(C)C(=O)N1CCN(C(=O)c2ncn[nH]2)CC1
InChIInChI=1S/C20H25N7O2/c1-3-6-17-23-15-7-4-5-8-16(15)27(17)14(2)19(28)25-9-11-26(12-10-25)20(29)18-21-13-22-24-18/h4-5,7-8,13-14H,3,6,9-12H2,1-2H3,(H,21,22,24)
InChIKeyLHXYGYOMZLGEPE-UHFFFAOYSA-N
MW395.47 g/mol
LogP1.65
Rot. Bonds5

About 2-(2-propylbenzimidazol-1-yl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propan-1-one

2-(2-propylbenzimidazol-1-yl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propan-1-one (PubChem CID 46993472) has the molecular formula C20H25N7O2 and a molecular weight of 395.47 g/mol. Its IUPAC name is 2-(2-propylbenzimidazol-1-yl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(2-propylbenzimidazol-1-yl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propan-1-one
PubChem CID46993472
Molecular FormulaC20H25N7O2
Molecular Weight395.47 g/mol
Exact Mass395.21
IUPAC Name2-(2-propylbenzimidazol-1-yl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propan-1-one
SMILESCCCc1nc2ccccc2n1C(C)C(=O)N1CCN(C(=O)c2ncn[nH]2)CC1
InChIInChI=1S/C20H25N7O2/c1-3-6-17-23-15-7-4-5-8-16(15)27(17)14(2)19(28)25-9-11-26(12-10-25)20(29)18-21-13-22-24-18/h4-5,7-8,13-14H,3,6,9-12H2,1-2H3,(H,21,22,24)
InChIKeyLHXYGYOMZLGEPE-UHFFFAOYSA-N
XLogP1.65
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(2-propylbenzimidazol-1-yl)propanoic acid
CID 7424145
(2R)-2-(4-methylphenyl)sulfanyl-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propan-1-one
CID 125156991
2-(2-butylbenzimidazol-1-yl)propanoic acid;hydrochloride
CID 75530812
ethyl 2-(2-propylbenzimidazol-1-yl)butanoate
CID 115970669
8-[(2R)-2-(2-propylbenzimidazol-1-yl)butanoyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
CID 126427996
(2R)-2-(dimethylamino)-2-(4-fluorophenyl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]ethanone
CID 97202446
2-[2-(2-aminoethyl)benzimidazol-1-yl]-N-butan-2-ylpropanamide
CID 63637877
(2R)-2-(2-propylbenzimidazol-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide
CID 126423797
2-[2-[(3,4-dichlorophenyl)methyl]benzimidazol-1-yl]-1-morpholin-4-ylpropan-1-one
CID 42810175
2-[2-(2-chloroethyl)benzimidazol-1-yl]-N-ethyl-N-methylpropanamide
CID 103112366
(2S)-2-(2-ethylbenzimidazol-1-yl)propanamide
CID 94671511
(2S)-2-[2-[(3-chlorophenyl)methyl]benzimidazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
CID 93301110

Frequently Asked Questions

What is the IUPAC name of 2-(2-propylbenzimidazol-1-yl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-(2-propylbenzimidazol-1-yl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propan-1-one (CID 46993472) is 2-(2-propylbenzimidazol-1-yl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(2-propylbenzimidazol-1-yl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(2-propylbenzimidazol-1-yl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propan-1-one is CCCc1nc2ccccc2n1C(C)C(=O)N1CCN(C(=O)c2ncn[nH]2)CC1.
What is the InChIKey of 2-(2-propylbenzimidazol-1-yl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propan-1-one?
The InChIKey is LHXYGYOMZLGEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O2/c1-3-6-17-23-15-7-4-5-8-16(15)27(17)14(2)19(28)25-9-11-26(12-10-25)20(29)18-21-13-22-24-18/h4-5,7-8,13-14H,3,6,9-12H2,1-2H3,(H,21,22,24).
What are the key properties of 2-(2-propylbenzimidazol-1-yl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propan-1-one?
2-(2-propylbenzimidazol-1-yl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propan-1-one has a molecular weight of 395.47 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propylbenzimidazol-1-yl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 46993472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).