1-[(2S,5R)-2,5-dimethylmorpholin-4-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone

C17H23N3O2S — CID 94183513

IUPAC1-[(2S,5R)-2,5-dimethylmorpholin-4-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone
SMILESCSCc1nc2ccccc2n1CC(=O)N1C[C@H](C)OC[C@H]1C
InChIInChI=1S/C17H23N3O2S/c1-12-10-22-13(2)8-19(12)17(21)9-20-15-7-5-4-6-14(15)18-16(20)11-23-3/h4-7,12-13H,8-11H2,1-3H3/t12-,13+/m1/s1
InChIKeyKYRVTGRZDSCNNV-OLZOCXBDSA-N
MW333.46 g/mol
LogP2.54
Rot. Bonds4

About 1-[(2S,5R)-2,5-dimethylmorpholin-4-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone

1-[(2S,5R)-2,5-dimethylmorpholin-4-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone (PubChem CID 94183513) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 1-[(2S,5R)-2,5-dimethylmorpholin-4-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,5R)-2,5-dimethylmorpholin-4-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone
PubChem CID94183513
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name1-[(2S,5R)-2,5-dimethylmorpholin-4-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone
SMILESCSCc1nc2ccccc2n1CC(=O)N1C[C@H](C)OC[C@H]1C
InChIInChI=1S/C17H23N3O2S/c1-12-10-22-13(2)8-19(12)17(21)9-20-15-7-5-4-6-14(15)18-16(20)11-23-3/h4-7,12-13H,8-11H2,1-3H3/t12-,13+/m1/s1
InChIKeyKYRVTGRZDSCNNV-OLZOCXBDSA-N
XLogP2.54
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,5-dimethylmorpholin-4-yl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone
CID 53499270
1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidine-4-carboxamide
CID 32978761
1-[(2R,5S)-2,5-dimethylmorpholin-4-yl]-2-methylsulfanylethanone
CID 94053963
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone
CID 17474003
2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-1-piperazin-1-ylethanone;dihydrochloride
CID 119400771
(3R)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxylic acid
CID 99633817
1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone
CID 41169004
3-[(2R)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidin-2-yl]propanoic acid
CID 124689393
1-[4-(2-methylpropyl)piperazin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone
CID 134061307
1-(4-benzylpiperidin-1-yl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone
CID 32977619
N-benzyl-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-phenylacetamide
CID 52526747
1-[2-(3-fluorophenyl)piperazin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone
CID 120736162

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5R)-2,5-dimethylmorpholin-4-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone?
The IUPAC name of 1-[(2S,5R)-2,5-dimethylmorpholin-4-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone (CID 94183513) is 1-[(2S,5R)-2,5-dimethylmorpholin-4-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,5R)-2,5-dimethylmorpholin-4-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone?
The canonical SMILES for 1-[(2S,5R)-2,5-dimethylmorpholin-4-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone is CSCc1nc2ccccc2n1CC(=O)N1C[C@H](C)OC[C@H]1C.
What is the InChIKey of 1-[(2S,5R)-2,5-dimethylmorpholin-4-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone?
The InChIKey is KYRVTGRZDSCNNV-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-12-10-22-13(2)8-19(12)17(21)9-20-15-7-5-4-6-14(15)18-16(20)11-23-3/h4-7,12-13H,8-11H2,1-3H3/t12-,13+/m1/s1.
What are the key properties of 1-[(2S,5R)-2,5-dimethylmorpholin-4-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone?
1-[(2S,5R)-2,5-dimethylmorpholin-4-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone has a molecular weight of 333.46 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5R)-2,5-dimethylmorpholin-4-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone is sourced from PubChem (CID 94183513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).