N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-[(1S)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide

C22H22FN3O5S2 — CID 41208062

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-[(1S)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide
SMILESC[C@H](Oc1ccccc1F)c1nnc(SCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)o1
InChIInChI=1S/C22H22FN3O5S2/c1-15(30-19-10-6-5-9-18(19)23)21-24-25-22(31-21)32-13-20(27)26(16-7-3-2-4-8-16)17-11-12-33(28,29)14-17/h2-10,15,17H,11-14H2,1H3/t15-,17-/m0/s1
InChIKeyPHSDVOPGGLENSW-RDJZCZTQSA-N
MW491.57 g/mol
LogP3.66
Rot. Bonds8

About N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-[(1S)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide

N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-[(1S)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide (PubChem CID 41208062) has the molecular formula C22H22FN3O5S2 and a molecular weight of 491.57 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-[(1S)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-[(1S)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide
PubChem CID41208062
Molecular FormulaC22H22FN3O5S2
Molecular Weight491.57 g/mol
Exact Mass491.10
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-[(1S)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide
SMILESC[C@H](Oc1ccccc1F)c1nnc(SCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)o1
InChIInChI=1S/C22H22FN3O5S2/c1-15(30-19-10-6-5-9-18(19)23)21-24-25-22(31-21)32-13-20(27)26(16-7-3-2-4-8-16)17-11-12-33(28,29)14-17/h2-10,15,17H,11-14H2,1H3/t15-,17-/m0/s1
InChIKeyPHSDVOPGGLENSW-RDJZCZTQSA-N
XLogP3.66
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-fluorophenyl)sulfanyl-N-phenylacetamide
CID 7964653
3-[benzyl-[2-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]propanamide
CID 24571453
2-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 24573800
N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenyl-2-pyridin-2-ylsulfanylacetamide
CID 7376530
2-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 24573787
N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 24573740
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 40847493
2-[[5-[(1S)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 7421479
2-[[5-[(1R)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 40808807
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(1R)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 41190020
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 24573817
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 8724232

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-[(1S)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-[(1S)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide (CID 41208062) is N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-[(1S)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-[(1S)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-[(1S)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide is C[C@H](Oc1ccccc1F)c1nnc(SCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)o1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-[(1S)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is PHSDVOPGGLENSW-RDJZCZTQSA-N. The full InChI is InChI=1S/C22H22FN3O5S2/c1-15(30-19-10-6-5-9-18(19)23)21-24-25-22(31-21)32-13-20(27)26(16-7-3-2-4-8-16)17-11-12-33(28,29)14-17/h2-10,15,17H,11-14H2,1H3/t15-,17-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-[(1S)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-[(1S)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 491.57 g/mol, XLogP of 3.66, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-[(1S)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 41208062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).