N-[1-(3-chlorophenyl)ethyl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide

C19H17Cl2N3O2S — CID 55594959

IUPACN-[1-(3-chlorophenyl)ethyl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
SMILESCC(c1cccc(Cl)c1)N(C)C(=O)CSc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C19H17Cl2N3O2S/c1-12(14-4-3-5-16(21)10-14)24(2)17(25)11-27-19-23-22-18(26-19)13-6-8-15(20)9-7-13/h3-10,12H,11H2,1-2H3
InChIKeyBFYOEKDUOUBSLA-UHFFFAOYSA-N
MW422.34 g/mol
LogP5.36
Rot. Bonds6

About N-[1-(3-chlorophenyl)ethyl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide

N-[1-(3-chlorophenyl)ethyl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide (PubChem CID 55594959) has the molecular formula C19H17Cl2N3O2S and a molecular weight of 422.34 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)ethyl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)ethyl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
PubChem CID55594959
Molecular FormulaC19H17Cl2N3O2S
Molecular Weight422.34 g/mol
Exact Mass421.04
IUPAC NameN-[1-(3-chlorophenyl)ethyl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
SMILESCC(c1cccc(Cl)c1)N(C)C(=O)CSc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C19H17Cl2N3O2S/c1-12(14-4-3-5-16(21)10-14)24(2)17(25)11-27-19-23-22-18(26-19)13-6-8-15(20)9-7-13/h3-10,12H,11H2,1-2H3
InChIKeyBFYOEKDUOUBSLA-UHFFFAOYSA-N
XLogP5.36
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.34
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 78839592
N-[1-(2,4-dichlorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 55581358
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)-N-propan-2-ylacetamide
CID 86893378
2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methyl-N-(1-phenylethyl)acetamide
CID 43026018
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7534203
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1-hydroxypropan-2-yl)acetamide
CID 78856959
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7534190
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide
CID 95306501
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide
CID 95306094
N-[(1R)-1-(3-chlorophenyl)ethyl]-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7562577
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 7907076
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 861507

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)ethyl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide?
The IUPAC name of N-[1-(3-chlorophenyl)ethyl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide (CID 55594959) is N-[1-(3-chlorophenyl)ethyl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-[1-(3-chlorophenyl)ethyl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide?
The canonical SMILES for N-[1-(3-chlorophenyl)ethyl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide is CC(c1cccc(Cl)c1)N(C)C(=O)CSc1nnc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of N-[1-(3-chlorophenyl)ethyl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide?
The InChIKey is BFYOEKDUOUBSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3O2S/c1-12(14-4-3-5-16(21)10-14)24(2)17(25)11-27-19-23-22-18(26-19)13-6-8-15(20)9-7-13/h3-10,12H,11H2,1-2H3.
What are the key properties of N-[1-(3-chlorophenyl)ethyl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide?
N-[1-(3-chlorophenyl)ethyl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide has a molecular weight of 422.34 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)ethyl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 55594959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).