1-[(3S)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone

C20H25N5O — CID 124959107

IUPAC1-[(3S)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
SMILESCc1cn(C)c([C@H]2CCCN(C(=O)Cn3c(C)nc4ccccc43)C2)n1
InChIInChI=1S/C20H25N5O/c1-14-11-23(3)20(21-14)16-7-6-10-24(12-16)19(26)13-25-15(2)22-17-8-4-5-9-18(17)25/h4-5,8-9,11,16H,6-7,10,12-13H2,1-3H3/t16-/m0/s1
InChIKeyGKUZKUWQDKMQFD-INIZCTEOSA-N
MW351.45 g/mol
LogP2.79
Rot. Bonds3

About 1-[(3S)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone

1-[(3S)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone (PubChem CID 124959107) has the molecular formula C20H25N5O and a molecular weight of 351.45 g/mol. Its IUPAC name is 1-[(3S)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
PubChem CID124959107
Molecular FormulaC20H25N5O
Molecular Weight351.45 g/mol
Exact Mass351.21
IUPAC Name1-[(3S)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
SMILESCc1cn(C)c([C@H]2CCCN(C(=O)Cn3c(C)nc4ccccc43)C2)n1
InChIInChI=1S/C20H25N5O/c1-14-11-23(3)20(21-14)16-7-6-10-24(12-16)19(26)13-25-15(2)22-17-8-4-5-9-18(17)25/h4-5,8-9,11,16H,6-7,10,12-13H2,1-3H3/t16-/m0/s1
InChIKeyGKUZKUWQDKMQFD-INIZCTEOSA-N
XLogP2.79
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
CID 124974580
3-(benzotriazol-1-yl)-1-[(3S)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 124940441
3-[2-[(3R)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 124951963
1-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
CID 110259340
3-[2-[3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 110104034
2-(2-methylbenzimidazol-1-yl)-1-[3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]ethanone
CID 175652470
1-[(3R)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 124943573
1-[3-(1-methylbenzimidazol-2-yl)piperidin-1-yl]-2-(2-methylindol-1-yl)ethanone
CID 91947110
2-(2-methylbenzimidazol-1-yl)-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
CID 128988223
1-[2-[(3R)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]azepan-2-one
CID 124997145
[3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]-(1-ethylindol-3-yl)methanone
CID 110104217
2-(2-methylbenzimidazol-1-yl)-1-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 110213945

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone?
The IUPAC name of 1-[(3S)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone (CID 124959107) is 1-[(3S)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone.
What is the SMILES notation for 1-[(3S)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone?
The canonical SMILES for 1-[(3S)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone is Cc1cn(C)c([C@H]2CCCN(C(=O)Cn3c(C)nc4ccccc43)C2)n1.
What is the InChIKey of 1-[(3S)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone?
The InChIKey is GKUZKUWQDKMQFD-INIZCTEOSA-N. The full InChI is InChI=1S/C20H25N5O/c1-14-11-23(3)20(21-14)16-7-6-10-24(12-16)19(26)13-25-15(2)22-17-8-4-5-9-18(17)25/h4-5,8-9,11,16H,6-7,10,12-13H2,1-3H3/t16-/m0/s1.
What are the key properties of 1-[(3S)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone?
1-[(3S)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone has a molecular weight of 351.45 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone is sourced from PubChem (CID 124959107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).