(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one

C14H23N3OS — CID 39074298

IUPAC(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)[C@@H](C)Sc2nccn2C)C1
InChIInChI=1S/C14H23N3OS/c1-10-7-11(2)9-17(8-10)13(18)12(3)19-14-15-5-6-16(14)4/h5-6,10-12H,7-9H2,1-4H3/t10-,11-,12-/m1/s1
InChIKeySADDJKCEVAFYFU-IJLUTSLNSA-N
MW281.42 g/mol
LogP2.41
Rot. Bonds3

About (2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one

(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one (PubChem CID 39074298) has the molecular formula C14H23N3OS and a molecular weight of 281.42 g/mol. Its IUPAC name is (2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one
PubChem CID39074298
Molecular FormulaC14H23N3OS
Molecular Weight281.42 g/mol
Exact Mass281.16
IUPAC Name(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)[C@@H](C)Sc2nccn2C)C1
InChIInChI=1S/C14H23N3OS/c1-10-7-11(2)9-17(8-10)13(18)12(3)19-14-15-5-6-16(14)4/h5-6,10-12H,7-9H2,1-4H3/t10-,11-,12-/m1/s1
InChIKeySADDJKCEVAFYFU-IJLUTSLNSA-N
XLogP2.41
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one with MolForge

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Related Compounds

1-(3,5-dimethylpiperidin-1-yl)-2-(1-ethylimidazol-2-yl)sulfanylpropan-1-one
CID 47138666
(2R)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 8827755
(2R)-2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one
CID 41424818
1-(3,5-dimethylpiperidin-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 112779825
(2S)-2-(1-methylimidazol-2-yl)sulfanyl-N-(4-methylphenyl)propanamide
CID 40529199
N-[4-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanylphenyl]acetamide
CID 42974876
(2R)-1-(4-bromophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one
CID 40529347
(2S)-2-(1-methylimidazol-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one
CID 40608607
(2R)-1-(4-chlorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one
CID 51681969
3-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one
CID 55323186
(2S)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 7971296
3-cyclopropyl-2-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 46611264

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one?
The IUPAC name of (2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one (CID 39074298) is (2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one.
What is the SMILES notation for (2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one?
The canonical SMILES for (2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one is C[C@@H]1C[C@@H](C)CN(C(=O)[C@@H](C)Sc2nccn2C)C1.
What is the InChIKey of (2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one?
The InChIKey is SADDJKCEVAFYFU-IJLUTSLNSA-N. The full InChI is InChI=1S/C14H23N3OS/c1-10-7-11(2)9-17(8-10)13(18)12(3)19-14-15-5-6-16(14)4/h5-6,10-12H,7-9H2,1-4H3/t10-,11-,12-/m1/s1.
What are the key properties of (2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one?
(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one has a molecular weight of 281.42 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one is sourced from PubChem (CID 39074298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).