(2R)-2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one

C19H17ClN2O4S — CID 7444473

IUPAC(2R)-2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(C(=O)[C@@H](C)Sc2nnc(COc3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C19H17ClN2O4S/c1-12(18(23)13-3-7-15(24-2)8-4-13)27-19-22-21-17(26-19)11-25-16-9-5-14(20)6-10-16/h3-10,12H,11H2,1-2H3/t12-/m1/s1
InChIKeyREVROAYLKDTHTO-GFCCVEGCSA-N
MW404.88 g/mol
LogP4.67
Rot. Bonds8

About (2R)-2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one

(2R)-2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one (PubChem CID 7444473) has the molecular formula C19H17ClN2O4S and a molecular weight of 404.88 g/mol. Its IUPAC name is (2R)-2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name(2R)-2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one
PubChem CID7444473
Molecular FormulaC19H17ClN2O4S
Molecular Weight404.88 g/mol
Exact Mass404.06
IUPAC Name(2R)-2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(C(=O)[C@@H](C)Sc2nnc(COc3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C19H17ClN2O4S/c1-12(18(23)13-3-7-15(24-2)8-4-13)27-19-22-21-17(26-19)11-25-16-9-5-14(20)6-10-16/h3-10,12H,11H2,1-2H3/t12-/m1/s1
InChIKeyREVROAYLKDTHTO-GFCCVEGCSA-N
XLogP4.67
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one with MolForge

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Related Compounds

(2R)-1-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7241900
(2S)-2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 862352
N-(4-chlorophenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 8708507
2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylcyclohexyl)propanamide
CID 112785964
N-(4-bromo-2-fluorophenyl)-2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 42889115
(2R)-1-(4-methoxyphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7556826
(2S)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 7300720
(2R)-2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 9484411
1-(4-chlorophenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 16560250
3-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 30173721
1-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 78763812
(2R)-1-(4-ethoxyphenyl)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7661137

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one?
The IUPAC name of (2R)-2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one (CID 7444473) is (2R)-2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for (2R)-2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for (2R)-2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one is COc1ccc(C(=O)[C@@H](C)Sc2nnc(COc3ccc(Cl)cc3)o2)cc1.
What is the InChIKey of (2R)-2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one?
The InChIKey is REVROAYLKDTHTO-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H17ClN2O4S/c1-12(18(23)13-3-7-15(24-2)8-4-13)27-19-22-21-17(26-19)11-25-16-9-5-14(20)6-10-16/h3-10,12H,11H2,1-2H3/t12-/m1/s1.
What are the key properties of (2R)-2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one?
(2R)-2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one has a molecular weight of 404.88 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 7444473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).