1-[3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]propyl]pyrrolidin-2-one

C18H21FN2O3S2 — CID 174507678

IUPAC1-[3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]propyl]pyrrolidin-2-one
SMILESCc1nc(CCCN2CCCC2=O)sc1-c1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C18H21FN2O3S2/c1-12-18(13-7-8-15(14(19)11-13)26(2,23)24)25-16(20-12)5-3-9-21-10-4-6-17(21)22/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyXGFHBYHOBJFMQG-UHFFFAOYSA-N
MW396.51 g/mol
LogP3.22
Rot. Bonds6

About 1-[3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]propyl]pyrrolidin-2-one

1-[3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]propyl]pyrrolidin-2-one (PubChem CID 174507678) has the molecular formula C18H21FN2O3S2 and a molecular weight of 396.51 g/mol. Its IUPAC name is 1-[3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]propyl]pyrrolidin-2-one
PubChem CID174507678
Molecular FormulaC18H21FN2O3S2
Molecular Weight396.51 g/mol
Exact Mass396.10
IUPAC Name1-[3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]propyl]pyrrolidin-2-one
SMILESCc1nc(CCCN2CCCC2=O)sc1-c1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C18H21FN2O3S2/c1-12-18(13-7-8-15(14(19)11-13)26(2,23)24)25-16(20-12)5-3-9-21-10-4-6-17(21)22/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyXGFHBYHOBJFMQG-UHFFFAOYSA-N
XLogP3.22
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(3-Fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 11340003
5-(3-Fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazole-2-carboxamide
CID 67268958
[3-[4-(2,4-Dimethyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
CID 130382437
1-[2-[(2S,4R)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carbonitrile
CID 160932520
N-[[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]methyl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-[4-(pentafluoro-lambda6-sulfanyl)phenyl]acetamide
CID 172370551
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2-[4-(pentafluoro-lambda6-sulfanyl)phenyl]acetamide
CID 172370665
N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-[4-(pentafluoro-lambda6-sulfanyl)phenyl]acetamide
CID 172370720
1-[3-[4-Methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl]pyrrolidin-2-one
CID 174492977
2-(4-Methyl-2-methylsulfanyl-1,3-thiazol-5-yl)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 16356596
2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-({1-[2-(3-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methylacetamide
CID 26315467
2-(2,4-Dimethyl-1,3-thiazol-5-yl)-1-[4-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]ethanone
CID 46972217
1-[2-[4-(4-Fluorophenyl)-5-methyl-1,3-thiazol-2-yl]ethyl]pyrrolidin-2-one
CID 47030341

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]propyl]pyrrolidin-2-one (CID 174507678) is 1-[3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]propyl]pyrrolidin-2-one is Cc1nc(CCCN2CCCC2=O)sc1-c1ccc(S(C)(=O)=O)c(F)c1.
What is the InChIKey of 1-[3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]propyl]pyrrolidin-2-one?
The InChIKey is XGFHBYHOBJFMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O3S2/c1-12-18(13-7-8-15(14(19)11-13)26(2,23)24)25-16(20-12)5-3-9-21-10-4-6-17(21)22/h7-8,11H,3-6,9-10H2,1-2H3.
What are the key properties of 1-[3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]propyl]pyrrolidin-2-one?
1-[3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]propyl]pyrrolidin-2-one has a molecular weight of 396.51 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]propyl]pyrrolidin-2-one is sourced from PubChem (CID 174507678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).