(2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylpropan-1-one

C18H25N3OS — CID 93250399

IUPAC(2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylpropan-1-one
SMILESCC[C@H]1CCCCN1C(=O)[C@@H](C)Sc1nc2ccccc2n1C
InChIInChI=1S/C18H25N3OS/c1-4-14-9-7-8-12-21(14)17(22)13(2)23-18-19-15-10-5-6-11-16(15)20(18)3/h5-6,10-11,13-14H,4,7-9,12H2,1-3H3/t13-,14+/m1/s1
InChIKeyUABDCMZJDAKJIO-KGLIPLIRSA-N
MW331.49 g/mol
LogP3.85
Rot. Bonds4

About (2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylpropan-1-one

(2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylpropan-1-one (PubChem CID 93250399) has the molecular formula C18H25N3OS and a molecular weight of 331.49 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylpropan-1-one
PubChem CID93250399
Molecular FormulaC18H25N3OS
Molecular Weight331.49 g/mol
Exact Mass331.17
IUPAC Name(2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylpropan-1-one
SMILESCC[C@H]1CCCCN1C(=O)[C@@H](C)Sc1nc2ccccc2n1C
InChIInChI=1S/C18H25N3OS/c1-4-14-9-7-8-12-21(14)17(22)13(2)23-18-19-15-10-5-6-11-16(15)20(18)3/h5-6,10-11,13-14H,4,7-9,12H2,1-3H3/t13-,14+/m1/s1
InChIKeyUABDCMZJDAKJIO-KGLIPLIRSA-N
XLogP3.85
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylpropan-1-one
CID 40565685
2-[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 55309208
1-(2-ethylpiperidin-1-yl)-2-quinazolin-4-ylsulfanylpropan-1-one
CID 78761223
1-(2-ethylpiperidin-1-yl)-2-(2-fluorophenyl)sulfanylpropan-1-one
CID 112778414
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-ethylpiperidin-1-yl)propan-1-one
CID 78762737
(2S)-1-[(2R)-2-ethylpiperidin-1-yl]-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 41084119
(2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-[[4-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 9263915
1-(2-ethylpiperidin-1-yl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 78759737
1-(2-ethylpiperidin-1-yl)-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]propan-1-one
CID 46545523
1-(2-ethylpiperidin-1-yl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 84603272
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-1-(2-ethylpiperidin-1-yl)ethanone
CID 18266570
N,N-dimethyl-2-(1-methylbenzimidazol-2-yl)sulfanylpropanamide
CID 51209021

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylpropan-1-one?
The IUPAC name of (2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylpropan-1-one (CID 93250399) is (2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylpropan-1-one.
What is the SMILES notation for (2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylpropan-1-one?
The canonical SMILES for (2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylpropan-1-one is CC[C@H]1CCCCN1C(=O)[C@@H](C)Sc1nc2ccccc2n1C.
What is the InChIKey of (2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylpropan-1-one?
The InChIKey is UABDCMZJDAKJIO-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-4-14-9-7-8-12-21(14)17(22)13(2)23-18-19-15-10-5-6-11-16(15)20(18)3/h5-6,10-11,13-14H,4,7-9,12H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of (2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylpropan-1-one?
(2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylpropan-1-one has a molecular weight of 331.49 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylpropan-1-one is sourced from PubChem (CID 93250399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).