1-[(4-fluorophenyl)methyl]-3-[3-(1,3,4-thiadiazol-2-yl)pyrrolidin-1-yl]pyrrolidin-2-one

C17H19FN4OS — CID 167847177

IUPAC1-[(4-fluorophenyl)methyl]-3-[3-(1,3,4-thiadiazol-2-yl)pyrrolidin-1-yl]pyrrolidin-2-one
SMILESO=C1C(N2CCC(c3nncs3)C2)CCN1Cc1ccc(F)cc1
InChIInChI=1S/C17H19FN4OS/c18-14-3-1-12(2-4-14)9-22-8-6-15(17(22)23)21-7-5-13(10-21)16-20-19-11-24-16/h1-4,11,13,15H,5-10H2
InChIKeyPNQDGBSRTIYIJX-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.27
Rot. Bonds4

About 1-[(4-fluorophenyl)methyl]-3-[3-(1,3,4-thiadiazol-2-yl)pyrrolidin-1-yl]pyrrolidin-2-one

1-[(4-fluorophenyl)methyl]-3-[3-(1,3,4-thiadiazol-2-yl)pyrrolidin-1-yl]pyrrolidin-2-one (PubChem CID 167847177) has the molecular formula C17H19FN4OS and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[3-(1,3,4-thiadiazol-2-yl)pyrrolidin-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[3-(1,3,4-thiadiazol-2-yl)pyrrolidin-1-yl]pyrrolidin-2-one
PubChem CID167847177
Molecular FormulaC17H19FN4OS
Molecular Weight346.43 g/mol
Exact Mass346.13
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[3-(1,3,4-thiadiazol-2-yl)pyrrolidin-1-yl]pyrrolidin-2-one
SMILESO=C1C(N2CCC(c3nncs3)C2)CCN1Cc1ccc(F)cc1
InChIInChI=1S/C17H19FN4OS/c18-14-3-1-12(2-4-14)9-22-8-6-15(17(22)23)21-7-5-13(10-21)16-20-19-11-24-16/h1-4,11,13,15H,5-10H2
InChIKeyPNQDGBSRTIYIJX-UHFFFAOYSA-N
XLogP2.27
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-fluorophenyl)methyl]-3-[3-hydroxy-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one
CID 118207472
4-[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-(5-methyl-2-pyridinyl)piperazin-2-one
CID 158536939
1-[(4-fluorophenyl)methyl]-3-[4-(4-hydroxyphenyl)piperazin-1-yl]pyrrolidin-2-one
CID 118207484
(3R)-3-[(4R)-3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one;(3R)-3-[(4S)-3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one;(3S)-3-[(4R)-3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one;(3S)-3-[(4S)-3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
CID 160784247
1-[(4-fluorophenyl)methyl]-3-[(3S,4R)-3-hydroxy-4-(4-phenylmethoxyphenyl)piperidin-1-yl]pyrrolidin-2-one
CID 118207512
3-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 136583669
(3S)-3-[3-(4-hydroxyphenyl)azetidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 118207585
1-[(4-chlorophenyl)methyl]-3-[4-(4-methoxyphenyl)piperidin-1-yl]pyrrolidin-2-one
CID 118217160
(3R)-3-[(3S,4S)-3-fluoro-4-(3-fluoro-4-methylphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 118217223
(3R)-1-[(4-fluorophenyl)methyl]-3-[4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolidin-2-one
CID 95112775
4-[[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]pyridine-2-carbonitrile
CID 167845586
1-[(3,4-difluorophenyl)methyl]-3-[3-(4-methoxyphenyl)azetidin-1-yl]pyrrolidin-2-one
CID 118217170

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[3-(1,3,4-thiadiazol-2-yl)pyrrolidin-1-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[3-(1,3,4-thiadiazol-2-yl)pyrrolidin-1-yl]pyrrolidin-2-one (CID 167847177) is 1-[(4-fluorophenyl)methyl]-3-[3-(1,3,4-thiadiazol-2-yl)pyrrolidin-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[3-(1,3,4-thiadiazol-2-yl)pyrrolidin-1-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[3-(1,3,4-thiadiazol-2-yl)pyrrolidin-1-yl]pyrrolidin-2-one is O=C1C(N2CCC(c3nncs3)C2)CCN1Cc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[3-(1,3,4-thiadiazol-2-yl)pyrrolidin-1-yl]pyrrolidin-2-one?
The InChIKey is PNQDGBSRTIYIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4OS/c18-14-3-1-12(2-4-14)9-22-8-6-15(17(22)23)21-7-5-13(10-21)16-20-19-11-24-16/h1-4,11,13,15H,5-10H2.
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[3-(1,3,4-thiadiazol-2-yl)pyrrolidin-1-yl]pyrrolidin-2-one?
1-[(4-fluorophenyl)methyl]-3-[3-(1,3,4-thiadiazol-2-yl)pyrrolidin-1-yl]pyrrolidin-2-one has a molecular weight of 346.43 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[3-(1,3,4-thiadiazol-2-yl)pyrrolidin-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 167847177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).