(3S)-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

C21H26BrFN4O2S — CID 90388932

IUPAC(3S)-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
SMILESCc1cc(O[C@H]2CCN(C3CCN(c4nc(C(C)C)ns4)CC3)C2=O)c(F)cc1Br
InChIInChI=1S/C21H26BrFN4O2S/c1-12(2)19-24-21(30-25-19)26-7-4-14(5-8-26)27-9-6-17(20(27)28)29-18-10-13(3)15(22)11-16(18)23/h10-12,14,17H,4-9H2,1-3H3/t17-/m0/s1
InChIKeyDGWUCJHKSGPCEB-KRWDZBQOSA-N
MW497.43 g/mol
LogP4.52
Rot. Bonds5

About (3S)-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

(3S)-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 (PubChem CID 90388932) has the molecular formula C21H26BrFN4O2S and a molecular weight of 497.43 g/mol. Its IUPAC name is (3S)-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.

Molecular Properties

Compound Name(3S)-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
PubChem CID90388932
Molecular FormulaC21H26BrFN4O2S
Molecular Weight497.43 g/mol
Exact Mass496.09
IUPAC Name(3S)-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
SMILESCc1cc(O[C@H]2CCN(C3CCN(c4nc(C(C)C)ns4)CC3)C2=O)c(F)cc1Br
InChIInChI=1S/C21H26BrFN4O2S/c1-12(2)19-24-21(30-25-19)26-7-4-14(5-8-26)27-9-6-17(20(27)28)29-18-10-13(3)15(22)11-16(18)23/h10-12,14,17H,4-9H2,1-3H3/t17-/m0/s1
InChIKeyDGWUCJHKSGPCEB-KRWDZBQOSA-N
XLogP4.52
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.43
LogP ≤ 54.52
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-fluoro-5-methylphenoxy)-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-fluoro-5-methylphenoxy)-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one (CID 90388932) is (3S)-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.
What is the SMILES notation for (3S)-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?
The canonical SMILES for (3S)-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 is Cc1cc(O[C@H]2CCN(C3CCN(c4nc(C(C)C)ns4)CC3)C2=O)c(F)cc1Br.
What is the InChIKey of (3S)-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?
The InChIKey is DGWUCJHKSGPCEB-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26BrFN4O2S/c1-12(2)19-24-21(30-25-19)26-7-4-14(5-8-26)27-9-6-17(20(27)28)29-18-10-13(3)15(22)11-16(18)23/h10-12,14,17H,4-9H2,1-3H3/t17-/m0/s1.
What are the key properties of (3S)-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?
(3S)-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 has a molecular weight of 497.43 g/mol, XLogP of 4.52, 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-fluoro-5-methylphenoxy)-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 90388932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).