[(2S,3S)-2-methyl-3-phenylthiomorpholin-4-yl]-[(1R,2R)-2-pyridin-3-ylcyclopropyl]methanone

C20H22N2OS — CID 124835278

IUPAC[(2S,3S)-2-methyl-3-phenylthiomorpholin-4-yl]-[(1R,2R)-2-pyridin-3-ylcyclopropyl]methanone
SMILESC[C@@H]1SCCN(C(=O)[C@@H]2C[C@H]2c2cccnc2)[C@H]1c1ccccc1
InChIInChI=1S/C20H22N2OS/c1-14-19(15-6-3-2-4-7-15)22(10-11-24-14)20(23)18-12-17(18)16-8-5-9-21-13-16/h2-9,13-14,17-19H,10-12H2,1H3/t14-,17-,18+,19+/m0/s1
InChIKeyOOZHRSFAYMRUTF-WQANXHIZSA-N
MW338.48 g/mol
LogP3.89
Rot. Bonds3

About [(2S,3S)-2-methyl-3-phenylthiomorpholin-4-yl]-[(1R,2R)-2-pyridin-3-ylcyclopropyl]methanone

[(2S,3S)-2-methyl-3-phenylthiomorpholin-4-yl]-[(1R,2R)-2-pyridin-3-ylcyclopropyl]methanone (PubChem CID 124835278) has the molecular formula C20H22N2OS and a molecular weight of 338.48 g/mol. Its IUPAC name is [(2S,3S)-2-methyl-3-phenylthiomorpholin-4-yl]-[(1R,2R)-2-pyridin-3-ylcyclopropyl]methanone.

Molecular Properties

Compound Name[(2S,3S)-2-methyl-3-phenylthiomorpholin-4-yl]-[(1R,2R)-2-pyridin-3-ylcyclopropyl]methanone
PubChem CID124835278
Molecular FormulaC20H22N2OS
Molecular Weight338.48 g/mol
Exact Mass338.15
IUPAC Name[(2S,3S)-2-methyl-3-phenylthiomorpholin-4-yl]-[(1R,2R)-2-pyridin-3-ylcyclopropyl]methanone
SMILESC[C@@H]1SCCN(C(=O)[C@@H]2C[C@H]2c2cccnc2)[C@H]1c1ccccc1
InChIInChI=1S/C20H22N2OS/c1-14-19(15-6-3-2-4-7-15)22(10-11-24-14)20(23)18-12-17(18)16-8-5-9-21-13-16/h2-9,13-14,17-19H,10-12H2,1H3/t14-,17-,18+,19+/m0/s1
InChIKeyOOZHRSFAYMRUTF-WQANXHIZSA-N
XLogP3.89
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(2S,3S)-2-methyl-3-phenylthiomorpholin-4-yl]-[(1R,2R)-2-pyridin-3-ylcyclopropyl]methanone with MolForge

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Related Compounds

(2-methyl-3-phenylthiomorpholin-4-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
CID 120934146
[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-[(1R,2S)-2-pyridin-3-ylcyclopropyl]methanone
CID 95290618
1-[(1S,2S)-2-pyridin-3-ylcyclopropyl]propan-1-one
CID 138715755
(4-phenylphenyl)-(2-pyridin-3-yl-1,3-thiazolidin-3-yl)methanone
CID 4129927
trans-methyl (1R,2R)-2-pyridin-3-ylcyclopropane-1-carboxylate
CID 118994202
[(2R)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone
CID 7260189
[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-[(1R,2R)-2-pyridin-3-ylcyclopropyl]methanone
CID 95349545
(2R)-2-[methyl-[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]propanoic acid
CID 99701873
3,3-dimethyl-4-[(1R,2S)-2-pyridin-3-ylcyclopropanecarbonyl]piperazin-2-one
CID 96515108
[1-[(2S,3S)-2-methyl-3-phenylthiomorpholine-4-carbonyl]cyclopropyl]urea
CID 124589127
[1-[(2S,3R)-2-methyl-3-phenylthiomorpholine-4-carbonyl]cyclopropyl]urea
CID 124589130
(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(1R,2R)-2-pyridin-3-ylcyclopropyl]methanone
CID 136582567

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-methyl-3-phenylthiomorpholin-4-yl]-[(1R,2R)-2-pyridin-3-ylcyclopropyl]methanone?
The IUPAC name of [(2S,3S)-2-methyl-3-phenylthiomorpholin-4-yl]-[(1R,2R)-2-pyridin-3-ylcyclopropyl]methanone (CID 124835278) is [(2S,3S)-2-methyl-3-phenylthiomorpholin-4-yl]-[(1R,2R)-2-pyridin-3-ylcyclopropyl]methanone.
What is the SMILES notation for [(2S,3S)-2-methyl-3-phenylthiomorpholin-4-yl]-[(1R,2R)-2-pyridin-3-ylcyclopropyl]methanone?
The canonical SMILES for [(2S,3S)-2-methyl-3-phenylthiomorpholin-4-yl]-[(1R,2R)-2-pyridin-3-ylcyclopropyl]methanone is C[C@@H]1SCCN(C(=O)[C@@H]2C[C@H]2c2cccnc2)[C@H]1c1ccccc1.
What is the InChIKey of [(2S,3S)-2-methyl-3-phenylthiomorpholin-4-yl]-[(1R,2R)-2-pyridin-3-ylcyclopropyl]methanone?
The InChIKey is OOZHRSFAYMRUTF-WQANXHIZSA-N. The full InChI is InChI=1S/C20H22N2OS/c1-14-19(15-6-3-2-4-7-15)22(10-11-24-14)20(23)18-12-17(18)16-8-5-9-21-13-16/h2-9,13-14,17-19H,10-12H2,1H3/t14-,17-,18+,19+/m0/s1.
What are the key properties of [(2S,3S)-2-methyl-3-phenylthiomorpholin-4-yl]-[(1R,2R)-2-pyridin-3-ylcyclopropyl]methanone?
[(2S,3S)-2-methyl-3-phenylthiomorpholin-4-yl]-[(1R,2R)-2-pyridin-3-ylcyclopropyl]methanone has a molecular weight of 338.48 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-methyl-3-phenylthiomorpholin-4-yl]-[(1R,2R)-2-pyridin-3-ylcyclopropyl]methanone is sourced from PubChem (CID 124835278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).