1-[(3S)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]-2-[(2S)-oxolan-2-yl]ethanone

C14H21N3O2S — CID 99835066

IUPAC1-[(3S)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]-2-[(2S)-oxolan-2-yl]ethanone
SMILESCn1cc([C@H]2CSCCN2C(=O)C[C@@H]2CCCO2)cn1
InChIInChI=1S/C14H21N3O2S/c1-16-9-11(8-15-16)13-10-20-6-4-17(13)14(18)7-12-3-2-5-19-12/h8-9,12-13H,2-7,10H2,1H3/t12-,13+/m0/s1
InChIKeyHBSGFWDENMQRGG-QWHCGFSZSA-N
MW295.41 g/mol
LogP1.61
Rot. Bonds3

About 1-[(3S)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]-2-[(2S)-oxolan-2-yl]ethanone

1-[(3S)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]-2-[(2S)-oxolan-2-yl]ethanone (PubChem CID 99835066) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 1-[(3S)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]-2-[(2S)-oxolan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]-2-[(2S)-oxolan-2-yl]ethanone
PubChem CID99835066
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name1-[(3S)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]-2-[(2S)-oxolan-2-yl]ethanone
SMILESCn1cc([C@H]2CSCCN2C(=O)C[C@@H]2CCCO2)cn1
InChIInChI=1S/C14H21N3O2S/c1-16-9-11(8-15-16)13-10-20-6-4-17(13)14(18)7-12-3-2-5-19-12/h8-9,12-13H,2-7,10H2,1H3/t12-,13+/m0/s1
InChIKeyHBSGFWDENMQRGG-QWHCGFSZSA-N
XLogP1.61
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone
CID 95569339
1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2-[(2S)-oxolan-2-yl]ethanone
CID 95605673
4-[[3-(1-methylpyrazol-4-yl)thiomorpholine-4-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122024203
2-[(4R)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]-1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 95308603
(1-cyclopentyl-5-methylpyrazol-4-yl)-[3-(1-methylpyrazol-4-yl)-1,4-thiazepan-4-yl]methanone
CID 155954781
[(3S)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]-(2-methylsulfanylphenyl)methanone
CID 124623910
2-[(7S)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 95354822
1-[3-[3-(1-methylpyrazol-4-yl)-1,4-thiazepane-4-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166411246
1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-piperidin-4-ylethanone
CID 119877965
2-[(2S)-1-acetylpiperidin-2-yl]-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 95348858
N-(ethylcarbamoyl)-2-[(3R)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]acetamide
CID 124622797
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[(2S)-oxolan-2-yl]ethanone
CID 94112101

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]-2-[(2S)-oxolan-2-yl]ethanone?
The IUPAC name of 1-[(3S)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]-2-[(2S)-oxolan-2-yl]ethanone (CID 99835066) is 1-[(3S)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]-2-[(2S)-oxolan-2-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]-2-[(2S)-oxolan-2-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]-2-[(2S)-oxolan-2-yl]ethanone is Cn1cc([C@H]2CSCCN2C(=O)C[C@@H]2CCCO2)cn1.
What is the InChIKey of 1-[(3S)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]-2-[(2S)-oxolan-2-yl]ethanone?
The InChIKey is HBSGFWDENMQRGG-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-16-9-11(8-15-16)13-10-20-6-4-17(13)14(18)7-12-3-2-5-19-12/h8-9,12-13H,2-7,10H2,1H3/t12-,13+/m0/s1.
What are the key properties of 1-[(3S)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]-2-[(2S)-oxolan-2-yl]ethanone?
1-[(3S)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]-2-[(2S)-oxolan-2-yl]ethanone has a molecular weight of 295.41 g/mol, XLogP of 1.61, 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-methylpyrazol-4-yl)thiomorpholin-4-yl]-2-[(2S)-oxolan-2-yl]ethanone is sourced from PubChem (CID 99835066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).