[2-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone

C18H22N2O4S2 — CID 146571057

IUPAC[2-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone
SMILESCC(C)(O)[C@H]1CCN(c2ncc(C(=O)c3cccc(S(C)(=O)=O)c3)s2)C1
InChIInChI=1S/C18H22N2O4S2/c1-18(2,22)13-7-8-20(11-13)17-19-10-15(25-17)16(21)12-5-4-6-14(9-12)26(3,23)24/h4-6,9-10,13,22H,7-8,11H2,1-3H3/t13-/m0/s1
InChIKeyIGXSYTYHTBBWAZ-ZDUSSCGKSA-N
MW394.52 g/mol
LogP2.37
Rot. Bonds5

About [2-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone

[2-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone (PubChem CID 146571057) has the molecular formula C18H22N2O4S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is [2-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[2-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone
PubChem CID146571057
Molecular FormulaC18H22N2O4S2
Molecular Weight394.52 g/mol
Exact Mass394.10
IUPAC Name[2-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone
SMILESCC(C)(O)[C@H]1CCN(c2ncc(C(=O)c3cccc(S(C)(=O)=O)c3)s2)C1
InChIInChI=1S/C18H22N2O4S2/c1-18(2,22)13-7-8-20(11-13)17-19-10-15(25-17)16(21)12-5-4-6-14(9-12)26(3,23)24/h4-6,9-10,13,22H,7-8,11H2,1-3H3/t13-/m0/s1
InChIKeyIGXSYTYHTBBWAZ-ZDUSSCGKSA-N
XLogP2.37
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone
CID 146570881
[2-[(2R)-2-methylmorpholin-4-yl]-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone
CID 146571073
[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone
CID 146618078
[2-[4-benzyl-3-(hydroxymethyl)piperazin-1-yl]-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone
CID 146617035
[2-[2-(hydroxymethyl)piperidin-1-yl]-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone
CID 146616891
[2-(4-methyl-2-phenylpiperazin-1-yl)-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone
CID 146616910
[2-[(3S)-3-hydroxypiperidin-1-yl]-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 146570846
[2-(4-hydroxy-3-pyrazol-1-ylpiperidin-1-yl)-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 146571023
(3-methylsulfonylphenyl)-[2-(1,3-oxazol-2-ylmethylamino)-1,3-thiazol-5-yl]methanone
CID 142615632
1-[5-(3-methylsulfonylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
CID 146617687
2-(3-tert-butylpyrrolidin-1-yl)-1,3-thiazol-5-amine
CID 102768988
[2-[[1-(4-fluorophenyl)cyclobutyl]amino]-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone
CID 142615585

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone?
The IUPAC name of [2-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone (CID 146571057) is [2-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone.
What is the SMILES notation for [2-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone?
The canonical SMILES for [2-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone is CC(C)(O)[C@H]1CCN(c2ncc(C(=O)c3cccc(S(C)(=O)=O)c3)s2)C1.
What is the InChIKey of [2-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone?
The InChIKey is IGXSYTYHTBBWAZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N2O4S2/c1-18(2,22)13-7-8-20(11-13)17-19-10-15(25-17)16(21)12-5-4-6-14(9-12)26(3,23)24/h4-6,9-10,13,22H,7-8,11H2,1-3H3/t13-/m0/s1.
What are the key properties of [2-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone?
[2-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone has a molecular weight of 394.52 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone is sourced from PubChem (CID 146571057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).