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

C23H31FN4O4S2 — CID 90388989

IUPAC3-(2-fluoro-4-propan-2-ylsulfonylphenoxy)-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one
SMILESCC(C)c1nsc(N2CCC(N3CCC(Oc4ccc(S(=O)(=O)C(C)C)cc4F)C3=O)CC2)n1
InChIInChI=1S/C23H31FN4O4S2/c1-14(2)21-25-23(33-26-21)27-10-7-16(8-11-27)28-12-9-20(22(28)29)32-19-6-5-17(13-18(19)24)34(30,31)15(3)4/h5-6,13-16,20H,7-12H2,1-4H3
InChIKeyUZBXOFCJVOCVFY-UHFFFAOYSA-N
MW510.66 g/mol
LogP3.63
Rot. Bonds7

About 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

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 (PubChem CID 90388989) has the molecular formula C23H31FN4O4S2 and a molecular weight of 510.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(2-fluoro-4-propan-2-ylsulfonylphenoxy)-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one
PubChem CID90388989
Molecular FormulaC23H31FN4O4S2
Molecular Weight510.66 g/mol
Exact Mass510.18
IUPAC Name3-(2-fluoro-4-propan-2-ylsulfonylphenoxy)-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one
SMILESCC(C)c1nsc(N2CCC(N3CCC(Oc4ccc(S(=O)(=O)C(C)C)cc4F)C3=O)CC2)n1
InChIInChI=1S/C23H31FN4O4S2/c1-14(2)21-25-23(33-26-21)27-10-7-16(8-11-27)28-12-9-20(22(28)29)32-19-6-5-17(13-18(19)24)34(30,31)15(3)4/h5-6,13-16,20H,7-12H2,1-4H3
InChIKeyUZBXOFCJVOCVFY-UHFFFAOYSA-N
XLogP3.63
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.66
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1nsc(N2CCC(N3CCC(Oc4ccc(S(=O)(=O)C(C)C)cc4F)C3=O)CC2)n1.
What is the InChIKey of 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?
The InChIKey is UZBXOFCJVOCVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O4S2/c1-14(2)21-25-23(33-26-21)27-10-7-16(8-11-27)28-12-9-20(22(28)29)32-19-6-5-17(13-18(19)24)34(30,31)15(3)4/h5-6,13-16,20H,7-12H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 510.66 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90388989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).