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

C20H24BrFN4O2S — CID 90388809

IUPAC(3S)-3-(4-bromo-2-fluorophenoxy)-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one
SMILESCC(C)c1nsc(N2CCC(N3CC[C@H](Oc4ccc(Br)cc4F)C3=O)CC2)n1
InChIInChI=1S/C20H24BrFN4O2S/c1-12(2)18-23-20(29-24-18)25-8-5-14(6-9-25)26-10-7-17(19(26)27)28-16-4-3-13(21)11-15(16)22/h3-4,11-12,14,17H,5-10H2,1-2H3/t17-/m0/s1
InChIKeyPEYQDLVCJUTUNR-KRWDZBQOSA-N
MW483.41 g/mol
LogP4.21
Rot. Bonds5

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

(3S)-3-(4-bromo-2-fluorophenoxy)-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one (PubChem CID 90388809) has the molecular formula C20H24BrFN4O2S and a molecular weight of 483.41 g/mol. Its IUPAC name is (3S)-3-(4-bromo-2-fluorophenoxy)-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-(4-bromo-2-fluorophenoxy)-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one
PubChem CID90388809
Molecular FormulaC20H24BrFN4O2S
Molecular Weight483.41 g/mol
Exact Mass482.08
IUPAC Name(3S)-3-(4-bromo-2-fluorophenoxy)-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one
SMILESCC(C)c1nsc(N2CCC(N3CC[C@H](Oc4ccc(Br)cc4F)C3=O)CC2)n1
InChIInChI=1S/C20H24BrFN4O2S/c1-12(2)18-23-20(29-24-18)25-8-5-14(6-9-25)26-10-7-17(19(26)27)28-16-4-3-13(21)11-15(16)22/h3-4,11-12,14,17H,5-10H2,1-2H3/t17-/m0/s1
InChIKeyPEYQDLVCJUTUNR-KRWDZBQOSA-N
XLogP4.21
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.41
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-bromo-2-fluorophenoxy)-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one?
The IUPAC name of (3S)-3-(4-bromo-2-fluorophenoxy)-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one (CID 90388809) is (3S)-3-(4-bromo-2-fluorophenoxy)-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-(4-bromo-2-fluorophenoxy)-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one?
The canonical SMILES for (3S)-3-(4-bromo-2-fluorophenoxy)-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one is CC(C)c1nsc(N2CCC(N3CC[C@H](Oc4ccc(Br)cc4F)C3=O)CC2)n1.
What is the InChIKey of (3S)-3-(4-bromo-2-fluorophenoxy)-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one?
The InChIKey is PEYQDLVCJUTUNR-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H24BrFN4O2S/c1-12(2)18-23-20(29-24-18)25-8-5-14(6-9-25)26-10-7-17(19(26)27)28-16-4-3-13(21)11-15(16)22/h3-4,11-12,14,17H,5-10H2,1-2H3/t17-/m0/s1.
What are the key properties of (3S)-3-(4-bromo-2-fluorophenoxy)-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one?
(3S)-3-(4-bromo-2-fluorophenoxy)-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one has a molecular weight of 483.41 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-bromo-2-fluorophenoxy)-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 90388809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).