1-[(3S,4S)-3-hydroxy-4-thiomorpholin-4-ylpyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone

C14H21N3O2S2 — CID 56901334

IUPAC1-[(3S,4S)-3-hydroxy-4-thiomorpholin-4-ylpyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
SMILESCc1nc(CC(=O)N2C[C@H](O)[C@@H](N3CCSCC3)C2)cs1
InChIInChI=1S/C14H21N3O2S2/c1-10-15-11(9-21-10)6-14(19)17-7-12(13(18)8-17)16-2-4-20-5-3-16/h9,12-13,18H,2-8H2,1H3/t12-,13-/m0/s1
InChIKeyWSVDAJWRNDVNOW-STQMWFEESA-N
MW327.48 g/mol
LogP0.61
Rot. Bonds3

About 1-[(3S,4S)-3-hydroxy-4-thiomorpholin-4-ylpyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone

1-[(3S,4S)-3-hydroxy-4-thiomorpholin-4-ylpyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone (PubChem CID 56901334) has the molecular formula C14H21N3O2S2 and a molecular weight of 327.48 g/mol. Its IUPAC name is 1-[(3S,4S)-3-hydroxy-4-thiomorpholin-4-ylpyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[(3S,4S)-3-hydroxy-4-thiomorpholin-4-ylpyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
PubChem CID56901334
Molecular FormulaC14H21N3O2S2
Molecular Weight327.48 g/mol
Exact Mass327.11
IUPAC Name1-[(3S,4S)-3-hydroxy-4-thiomorpholin-4-ylpyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
SMILESCc1nc(CC(=O)N2C[C@H](O)[C@@H](N3CCSCC3)C2)cs1
InChIInChI=1S/C14H21N3O2S2/c1-10-15-11(9-21-10)6-14(19)17-7-12(13(18)8-17)16-2-4-20-5-3-16/h9,12-13,18H,2-8H2,1H3/t12-,13-/m0/s1
InChIKeyWSVDAJWRNDVNOW-STQMWFEESA-N
XLogP0.61
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.48
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,5-Dimethylmorpholin-4-yl)-2-(2-propan-2-yl-1,3-thiazol-4-yl)ethanone
CID 53527424
(3S)-3-ethyl-4-[(2-methyl-1,3-thiazol-4-yl)acetyl]morpholine
CID 70724854
1-[3-(Dimethylamino)-4-methylpyrrolidin-1-yl]-2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]ethanone
CID 71872173
N-{2-[2-(Hydroxymethyl)piperidin-1-YL]ethyl}-2-(2-methyl-1,3-thiazol-4-YL)acetamide
CID 72861292
N-[(3S,4S)-3-hydroxy-1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 164636032
(3-Endo)-8-{[2-(ethylthio)-1,3-thiazol-4-yl]acetyl}-8-azabicyclo[3.2.1]octan-3-ol
CID 50954281
1-[3-[(4,4-Difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 110098010
1-[(3R,4R)-3-(4,4-Difluoropiperidin-1-YL)-4-hydroxypyrrolidin-1-YL]-2-(2-methyl-1,3-thiazol-4-YL)ethanone
CID 110108501
1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 125021452
1-[(3R)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 125021453
((2S)-1-{[2-(ethylthio)-1,3-thiazol-4-yl]acetyl}pyrrolidin-2-yl)methanol
CID 46991058
2-[2-(ethylthio)-1,3-thiazol-4-yl]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]acetamide
CID 50974098

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-hydroxy-4-thiomorpholin-4-ylpyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The IUPAC name of 1-[(3S,4S)-3-hydroxy-4-thiomorpholin-4-ylpyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone (CID 56901334) is 1-[(3S,4S)-3-hydroxy-4-thiomorpholin-4-ylpyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 1-[(3S,4S)-3-hydroxy-4-thiomorpholin-4-ylpyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 1-[(3S,4S)-3-hydroxy-4-thiomorpholin-4-ylpyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone is Cc1nc(CC(=O)N2C[C@H](O)[C@@H](N3CCSCC3)C2)cs1.
What is the InChIKey of 1-[(3S,4S)-3-hydroxy-4-thiomorpholin-4-ylpyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The InChIKey is WSVDAJWRNDVNOW-STQMWFEESA-N. The full InChI is InChI=1S/C14H21N3O2S2/c1-10-15-11(9-21-10)6-14(19)17-7-12(13(18)8-17)16-2-4-20-5-3-16/h9,12-13,18H,2-8H2,1H3/t12-,13-/m0/s1.
What are the key properties of 1-[(3S,4S)-3-hydroxy-4-thiomorpholin-4-ylpyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
1-[(3S,4S)-3-hydroxy-4-thiomorpholin-4-ylpyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone has a molecular weight of 327.48 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3-hydroxy-4-thiomorpholin-4-ylpyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 56901334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).