(3S)-1-[1-(3-bromo-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylphenoxy)pyrrolidin-2-one

C18H20BrFN4O4S2 — CID 90388990

IUPAC(3S)-1-[1-(3-bromo-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylphenoxy)pyrrolidin-2-one
SMILESCS(=O)(=O)c1ccc(O[C@H]2CCN(C3CCN(c4nc(Br)ns4)CC3)C2=O)c(F)c1
InChIInChI=1S/C18H20BrFN4O4S2/c1-30(26,27)12-2-3-14(13(20)10-12)28-15-6-9-24(16(15)25)11-4-7-23(8-5-11)18-21-17(19)22-29-18/h2-3,10-11,15H,4-9H2,1H3/t15-/m0/s1
InChIKeyDHLOINXPTJBOIB-HNNXBMFYSA-N
MW519.42 g/mol
LogP2.49
Rot. Bonds5

About (3S)-1-[1-(3-bromo-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylphenoxy)pyrrolidin-2-one

(3S)-1-[1-(3-bromo-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylphenoxy)pyrrolidin-2-one (PubChem CID 90388990) has the molecular formula C18H20BrFN4O4S2 and a molecular weight of 519.42 g/mol. Its IUPAC name is (3S)-1-[1-(3-bromo-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylphenoxy)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-[1-(3-bromo-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylphenoxy)pyrrolidin-2-one
PubChem CID90388990
Molecular FormulaC18H20BrFN4O4S2
Molecular Weight519.42 g/mol
Exact Mass518.01
IUPAC Name(3S)-1-[1-(3-bromo-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylphenoxy)pyrrolidin-2-one
SMILESCS(=O)(=O)c1ccc(O[C@H]2CCN(C3CCN(c4nc(Br)ns4)CC3)C2=O)c(F)c1
InChIInChI=1S/C18H20BrFN4O4S2/c1-30(26,27)12-2-3-14(13(20)10-12)28-15-6-9-24(16(15)25)11-4-7-23(8-5-11)18-21-17(19)22-29-18/h2-3,10-11,15H,4-9H2,1H3/t15-/m0/s1
InChIKeyDHLOINXPTJBOIB-HNNXBMFYSA-N
XLogP2.49
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.42
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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
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-(2,5-difluoro-4-methylsulfonylphenoxy)-1-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one
CID 90388868
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
(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
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
(3S)-3-(2-fluoro-4-methylphenoxy)-1-[1-[3-(1,3-oxazol-5-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one
CID 90398056
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
(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
(3S)-3-(2,6-difluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpyrrolidin-2-one;hydrochloride
CID 66800457

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-(3-bromo-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylphenoxy)pyrrolidin-2-one?
The IUPAC name of (3S)-1-[1-(3-bromo-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylphenoxy)pyrrolidin-2-one (CID 90388990) is (3S)-1-[1-(3-bromo-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylphenoxy)pyrrolidin-2-one.
What is the SMILES notation for (3S)-1-[1-(3-bromo-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylphenoxy)pyrrolidin-2-one?
The canonical SMILES for (3S)-1-[1-(3-bromo-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylphenoxy)pyrrolidin-2-one is CS(=O)(=O)c1ccc(O[C@H]2CCN(C3CCN(c4nc(Br)ns4)CC3)C2=O)c(F)c1.
What is the InChIKey of (3S)-1-[1-(3-bromo-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylphenoxy)pyrrolidin-2-one?
The InChIKey is DHLOINXPTJBOIB-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20BrFN4O4S2/c1-30(26,27)12-2-3-14(13(20)10-12)28-15-6-9-24(16(15)25)11-4-7-23(8-5-11)18-21-17(19)22-29-18/h2-3,10-11,15H,4-9H2,1H3/t15-/m0/s1.
What are the key properties of (3S)-1-[1-(3-bromo-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylphenoxy)pyrrolidin-2-one?
(3S)-1-[1-(3-bromo-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylphenoxy)pyrrolidin-2-one has a molecular weight of 519.42 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-(3-bromo-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylphenoxy)pyrrolidin-2-one is sourced from PubChem (CID 90388990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).