2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide

C19H17ClFN3O3S — CID 50874751

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
SMILESCOc1cccc(-c2noc(CNC(=O)CSCc3c(F)cccc3Cl)n2)c1
InChIInChI=1S/C19H17ClFN3O3S/c1-26-13-5-2-4-12(8-13)19-23-18(27-24-19)9-22-17(25)11-28-10-14-15(20)6-3-7-16(14)21/h2-8H,9-11H2,1H3,(H,22,25)
InChIKeyXMCKCGWNKAUZER-UHFFFAOYSA-N
MW421.88 g/mol
LogP4.09
Rot. Bonds8

About 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide (PubChem CID 50874751) has the molecular formula C19H17ClFN3O3S and a molecular weight of 421.88 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
PubChem CID50874751
Molecular FormulaC19H17ClFN3O3S
Molecular Weight421.88 g/mol
Exact Mass421.07
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
SMILESCOc1cccc(-c2noc(CNC(=O)CSCc3c(F)cccc3Cl)n2)c1
InChIInChI=1S/C19H17ClFN3O3S/c1-26-13-5-2-4-12(8-13)19-23-18(27-24-19)9-22-17(25)11-28-10-14-15(20)6-3-7-16(14)21/h2-8H,9-11H2,1H3,(H,22,25)
InChIKeyXMCKCGWNKAUZER-UHFFFAOYSA-N
XLogP4.09
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.88
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)sulfanylacetamide
CID 99999133
2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 112682859
2-[(2,4-dichlorophenyl)methylsulfanyl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 50875190
1-(3-chloro-4-fluorophenyl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100760201
1-(3-methoxyphenyl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea
CID 100746710
N-[(2-chloro-6-fluorophenyl)methyl]-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine
CID 34718526
2-(2-fluorophenoxy)-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide
CID 132658091
N-[(2-chlorophenyl)methyl]-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetamide
CID 50759593
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 30398881
N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,6-dichlorophenyl)propanamide
CID 100604670
3-(2,6-dichlorophenyl)-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropanamide
CID 100604591
N-[(4-chlorophenyl)methyl]-2-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]acetamide
CID 55570036

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide (CID 50874751) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide is COc1cccc(-c2noc(CNC(=O)CSCc3c(F)cccc3Cl)n2)c1.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide?
The InChIKey is XMCKCGWNKAUZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN3O3S/c1-26-13-5-2-4-12(8-13)19-23-18(27-24-19)9-22-17(25)11-28-10-14-15(20)6-3-7-16(14)21/h2-8H,9-11H2,1H3,(H,22,25).
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide has a molecular weight of 421.88 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide is sourced from PubChem (CID 50874751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).