1-[1-(5-ethyl-4-propan-2-yl-1,3-thiazol-2-yl)piperidin-4-yl]-3-(2-fluoro-5-methyl-4-methylsulfonylanilino)pyrrolidin-2-one

C25H35FN4O3S2 — CID 123292760

IUPAC1-[1-(5-ethyl-4-propan-2-yl-1,3-thiazol-2-yl)piperidin-4-yl]-3-(2-fluoro-5-methyl-4-methylsulfonylanilino)pyrrolidin-2-one
SMILESCCc1sc(N2CCC(N3CCC(Nc4cc(C)c(S(C)(=O)=O)cc4F)C3=O)CC2)nc1C(C)C
InChIInChI=1S/C25H35FN4O3S2/c1-6-21-23(15(2)3)28-25(34-21)29-10-7-17(8-11-29)30-12-9-19(24(30)31)27-20-13-16(4)22(14-18(20)26)35(5,32)33/h13-15,17,19,27H,6-12H2,1-5H3
InChIKeyNDZZGYQCIDENEX-UHFFFAOYSA-N
MW522.71 g/mol
LogP4.36
Rot. Bonds7

About 1-[1-(5-ethyl-4-propan-2-yl-1,3-thiazol-2-yl)piperidin-4-yl]-3-(2-fluoro-5-methyl-4-methylsulfonylanilino)pyrrolidin-2-one

1-[1-(5-ethyl-4-propan-2-yl-1,3-thiazol-2-yl)piperidin-4-yl]-3-(2-fluoro-5-methyl-4-methylsulfonylanilino)pyrrolidin-2-one (PubChem CID 123292760) has the molecular formula C25H35FN4O3S2 and a molecular weight of 522.71 g/mol. Its IUPAC name is 1-[1-(5-ethyl-4-propan-2-yl-1,3-thiazol-2-yl)piperidin-4-yl]-3-(2-fluoro-5-methyl-4-methylsulfonylanilino)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-(5-ethyl-4-propan-2-yl-1,3-thiazol-2-yl)piperidin-4-yl]-3-(2-fluoro-5-methyl-4-methylsulfonylanilino)pyrrolidin-2-one
PubChem CID123292760
Molecular FormulaC25H35FN4O3S2
Molecular Weight522.71 g/mol
Exact Mass522.21
IUPAC Name1-[1-(5-ethyl-4-propan-2-yl-1,3-thiazol-2-yl)piperidin-4-yl]-3-(2-fluoro-5-methyl-4-methylsulfonylanilino)pyrrolidin-2-one
SMILESCCc1sc(N2CCC(N3CCC(Nc4cc(C)c(S(C)(=O)=O)cc4F)C3=O)CC2)nc1C(C)C
InChIInChI=1S/C25H35FN4O3S2/c1-6-21-23(15(2)3)28-25(34-21)29-10-7-17(8-11-29)30-12-9-19(24(30)31)27-20-13-16(4)22(14-18(20)26)35(5,32)33/h13-15,17,19,27H,6-12H2,1-5H3
InChIKeyNDZZGYQCIDENEX-UHFFFAOYSA-N
XLogP4.36
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.71
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[1-(5-ethyl-4-propan-2-yl-1,3-thiazol-2-yl)piperidin-4-yl]-3-(2-fluoro-5-methyl-4-methylsulfonylanilino)pyrrolidin-2-one with MolForge

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Related Compounds

(3S)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-3-(2-fluoro-5-methyl-4-methylsulfonylanilino)pyrrolidin-2-one
CID 54670243
(3S)-1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)pyrrolidin-2-one
CID 54671365
(3R)-3-(2,5-difluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]pyrrolidin-2-one
CID 56942669
(3S)-1-[1-(6-chloropyrazin-2-yl)piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)azepan-2-one;hydrochloride
CID 54671376
(3S)-1-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)piperidin-2-one
CID 71557642
3-(2,5-difluoro-4-methylsulfonylanilino)-1-piperidin-4-ylpiperidin-2-one
CID 77169657
3-(2,5-difluoro-4-methylsulfonylanilino)-1-[1-[5-(2-methylphenyl)pyrazin-2-yl]piperidin-4-yl]piperidin-2-one
CID 77297949
3-(2-fluoro-4-methylsulfonylanilino)-1-piperidin-4-ylpyrrolidin-2-one
CID 67469697
5-chloro-2-[4-[(3S)-3-(2-fluoro-4-methylsulfonylanilino)-2-oxopyrrolidin-1-yl]piperidin-1-yl]pyridine-3-carbonitrile
CID 54671180
3-(2-fluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]pyrrolidin-2-one
CID 77426684
(3S)-3-(2-fluoro-4-methylsulfonylanilino)-1-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one
CID 54670344
1-[1-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)pyrrolidin-2-one
CID 67469940

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-ethyl-4-propan-2-yl-1,3-thiazol-2-yl)piperidin-4-yl]-3-(2-fluoro-5-methyl-4-methylsulfonylanilino)pyrrolidin-2-one?
The IUPAC name of 1-[1-(5-ethyl-4-propan-2-yl-1,3-thiazol-2-yl)piperidin-4-yl]-3-(2-fluoro-5-methyl-4-methylsulfonylanilino)pyrrolidin-2-one (CID 123292760) is 1-[1-(5-ethyl-4-propan-2-yl-1,3-thiazol-2-yl)piperidin-4-yl]-3-(2-fluoro-5-methyl-4-methylsulfonylanilino)pyrrolidin-2-one.
What is the SMILES notation for 1-[1-(5-ethyl-4-propan-2-yl-1,3-thiazol-2-yl)piperidin-4-yl]-3-(2-fluoro-5-methyl-4-methylsulfonylanilino)pyrrolidin-2-one?
The canonical SMILES for 1-[1-(5-ethyl-4-propan-2-yl-1,3-thiazol-2-yl)piperidin-4-yl]-3-(2-fluoro-5-methyl-4-methylsulfonylanilino)pyrrolidin-2-one is CCc1sc(N2CCC(N3CCC(Nc4cc(C)c(S(C)(=O)=O)cc4F)C3=O)CC2)nc1C(C)C.
What is the InChIKey of 1-[1-(5-ethyl-4-propan-2-yl-1,3-thiazol-2-yl)piperidin-4-yl]-3-(2-fluoro-5-methyl-4-methylsulfonylanilino)pyrrolidin-2-one?
The InChIKey is NDZZGYQCIDENEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN4O3S2/c1-6-21-23(15(2)3)28-25(34-21)29-10-7-17(8-11-29)30-12-9-19(24(30)31)27-20-13-16(4)22(14-18(20)26)35(5,32)33/h13-15,17,19,27H,6-12H2,1-5H3.
What are the key properties of 1-[1-(5-ethyl-4-propan-2-yl-1,3-thiazol-2-yl)piperidin-4-yl]-3-(2-fluoro-5-methyl-4-methylsulfonylanilino)pyrrolidin-2-one?
1-[1-(5-ethyl-4-propan-2-yl-1,3-thiazol-2-yl)piperidin-4-yl]-3-(2-fluoro-5-methyl-4-methylsulfonylanilino)pyrrolidin-2-one has a molecular weight of 522.71 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-ethyl-4-propan-2-yl-1,3-thiazol-2-yl)piperidin-4-yl]-3-(2-fluoro-5-methyl-4-methylsulfonylanilino)pyrrolidin-2-one is sourced from PubChem (CID 123292760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).