(4S)-4-(1,4-dithiepan-6-ylamino)-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one

C17H23FN2OS2 — CID 25281281

IUPAC(4S)-4-(1,4-dithiepan-6-ylamino)-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one
SMILESO=C1C[C@H](NC2CSCCSC2)CN1CCc1ccc(F)cc1
InChIInChI=1S/C17H23FN2OS2/c18-14-3-1-13(2-4-14)5-6-20-10-15(9-17(20)21)19-16-11-22-7-8-23-12-16/h1-4,15-16,19H,5-12H2/t15-/m0/s1
InChIKeyFCAFUMNHFDJFQX-HNNXBMFYSA-N
MW354.52 g/mol
LogP2.41
Rot. Bonds5

About (4S)-4-(1,4-dithiepan-6-ylamino)-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one

(4S)-4-(1,4-dithiepan-6-ylamino)-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one (PubChem CID 25281281) has the molecular formula C17H23FN2OS2 and a molecular weight of 354.52 g/mol. Its IUPAC name is (4S)-4-(1,4-dithiepan-6-ylamino)-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-(1,4-dithiepan-6-ylamino)-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one
PubChem CID25281281
Molecular FormulaC17H23FN2OS2
Molecular Weight354.52 g/mol
Exact Mass354.12
IUPAC Name(4S)-4-(1,4-dithiepan-6-ylamino)-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one
SMILESO=C1C[C@H](NC2CSCCSC2)CN1CCc1ccc(F)cc1
InChIInChI=1S/C17H23FN2OS2/c18-14-3-1-13(2-4-14)5-6-20-10-15(9-17(20)21)19-16-11-22-7-8-23-12-16/h1-4,15-16,19H,5-12H2/t15-/m0/s1
InChIKeyFCAFUMNHFDJFQX-HNNXBMFYSA-N
XLogP2.41
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-4-[(1-ethylpiperidin-4-yl)amino]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one
CID 25292865
N-[1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-2,2-dimethylpropanamide
CID 45181468
2-(4-ethylphenyl)-N-[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]acetamide
CID 95723598
N-[(3R)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-2-piperidin-1-ylacetamide
CID 25449003
1-N'-[(3R)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide
CID 42212899
N-[(3R)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-2-phenoxyacetamide
CID 26397202
N-[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-2-hydroxybenzamide
CID 95720923
2-acetamido-N-[(3R)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]acetamide
CID 26334712
(3R)-N-(4-fluorophenyl)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 9373980
N-cyclopentyl-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 6497409
N-[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
CID 98771605
4-[(2,3-dimethylimidazol-4-yl)methylamino]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one
CID 45231193

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(1,4-dithiepan-6-ylamino)-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one?
The IUPAC name of (4S)-4-(1,4-dithiepan-6-ylamino)-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one (CID 25281281) is (4S)-4-(1,4-dithiepan-6-ylamino)-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-(1,4-dithiepan-6-ylamino)-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one?
The canonical SMILES for (4S)-4-(1,4-dithiepan-6-ylamino)-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one is O=C1C[C@H](NC2CSCCSC2)CN1CCc1ccc(F)cc1.
What is the InChIKey of (4S)-4-(1,4-dithiepan-6-ylamino)-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one?
The InChIKey is FCAFUMNHFDJFQX-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23FN2OS2/c18-14-3-1-13(2-4-14)5-6-20-10-15(9-17(20)21)19-16-11-22-7-8-23-12-16/h1-4,15-16,19H,5-12H2/t15-/m0/s1.
What are the key properties of (4S)-4-(1,4-dithiepan-6-ylamino)-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one?
(4S)-4-(1,4-dithiepan-6-ylamino)-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one has a molecular weight of 354.52 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(1,4-dithiepan-6-ylamino)-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 25281281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).