(3S)-3-(2,6-difluoro-4-methylsulfonylphenoxy)-1-[1-[3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one

C22H28F2N4O5S2 — CID 90388887

IUPAC(3S)-3-(2,6-difluoro-4-methylsulfonylphenoxy)-1-[1-[3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one
SMILESCOC(C)(C)c1nsc(N2CCC(N3CC[C@H](Oc4c(F)cc(S(C)(=O)=O)cc4F)C3=O)CC2)n1
InChIInChI=1S/C22H28F2N4O5S2/c1-22(2,32-3)20-25-21(34-26-20)27-8-5-13(6-9-27)28-10-7-17(19(28)29)33-18-15(23)11-14(12-16(18)24)35(4,30)31/h11-13,17H,5-10H2,1-4H3/t17-/m0/s1
InChIKeyIPIOYBCXEVVXHI-KRWDZBQOSA-N
MW530.62 g/mol
LogP2.75
Rot. Bonds7

About (3S)-3-(2,6-difluoro-4-methylsulfonylphenoxy)-1-[1-[3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one

(3S)-3-(2,6-difluoro-4-methylsulfonylphenoxy)-1-[1-[3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one (PubChem CID 90388887) has the molecular formula C22H28F2N4O5S2 and a molecular weight of 530.62 g/mol. Its IUPAC name is (3S)-3-(2,6-difluoro-4-methylsulfonylphenoxy)-1-[1-[3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-(2,6-difluoro-4-methylsulfonylphenoxy)-1-[1-[3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one
PubChem CID90388887
Molecular FormulaC22H28F2N4O5S2
Molecular Weight530.62 g/mol
Exact Mass530.15
IUPAC Name(3S)-3-(2,6-difluoro-4-methylsulfonylphenoxy)-1-[1-[3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one
SMILESCOC(C)(C)c1nsc(N2CCC(N3CC[C@H](Oc4c(F)cc(S(C)(=O)=O)cc4F)C3=O)CC2)n1
InChIInChI=1S/C22H28F2N4O5S2/c1-22(2,32-3)20-25-21(34-26-20)27-8-5-13(6-9-27)28-10-7-17(19(28)29)33-18-15(23)11-14(12-16(18)24)35(4,30)31/h11-13,17H,5-10H2,1-4H3/t17-/m0/s1
InChIKeyIPIOYBCXEVVXHI-KRWDZBQOSA-N
XLogP2.75
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.62
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(3S)-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]-1-[1-[3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one
CID 158454164
3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one
CID 90388868
(3S)-3-(2,6-difluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpyrrolidin-2-one;hydrochloride
CID 66800457
(3S)-1-[1-(3-bromo-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylphenoxy)pyrrolidin-2-one
CID 90388990
3-(2-fluoro-4-methylsulfonylphenoxy)-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one
CID 90388879
(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-fluoro-4-methylsulfonylphenoxy)-1-[1-[3-(4-methyloxan-4-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one
CID 90388999
(3S)-3-(2-fluoro-4-methylsulfonylphenoxy)-1-[1-[3-(1,3-oxazol-5-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one
CID 90388825
3-(2-fluoro-4-propan-2-ylsulfonylphenoxy)-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one
CID 90388989
3-[4-(cyclopropylmethylsulfonyl)-2-fluorophenoxy]-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 90388873
3-(4-bromo-2-fluoro-5-methylphenoxy)-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one
CID 90388933
5-fluoro-2-methyl-4-[2-oxo-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-3-yl]oxybenzonitrile
CID 90389009

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,6-difluoro-4-methylsulfonylphenoxy)-1-[1-[3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one?
The IUPAC name of (3S)-3-(2,6-difluoro-4-methylsulfonylphenoxy)-1-[1-[3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one (CID 90388887) is (3S)-3-(2,6-difluoro-4-methylsulfonylphenoxy)-1-[1-[3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-(2,6-difluoro-4-methylsulfonylphenoxy)-1-[1-[3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one?
The canonical SMILES for (3S)-3-(2,6-difluoro-4-methylsulfonylphenoxy)-1-[1-[3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one is COC(C)(C)c1nsc(N2CCC(N3CC[C@H](Oc4c(F)cc(S(C)(=O)=O)cc4F)C3=O)CC2)n1.
What is the InChIKey of (3S)-3-(2,6-difluoro-4-methylsulfonylphenoxy)-1-[1-[3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one?
The InChIKey is IPIOYBCXEVVXHI-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H28F2N4O5S2/c1-22(2,32-3)20-25-21(34-26-20)27-8-5-13(6-9-27)28-10-7-17(19(28)29)33-18-15(23)11-14(12-16(18)24)35(4,30)31/h11-13,17H,5-10H2,1-4H3/t17-/m0/s1.
What are the key properties of (3S)-3-(2,6-difluoro-4-methylsulfonylphenoxy)-1-[1-[3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one?
(3S)-3-(2,6-difluoro-4-methylsulfonylphenoxy)-1-[1-[3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one has a molecular weight of 530.62 g/mol, XLogP of 2.75, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2,6-difluoro-4-methylsulfonylphenoxy)-1-[1-[3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 90388887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).