2-[(3-chlorophenyl)methylsulfanyl]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]acetamide

C18H22ClN3O2S — CID 47018883

IUPAC2-[(3-chlorophenyl)methylsulfanyl]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]acetamide
SMILESCc1nc(C2(NC(=O)CSCc3cccc(Cl)c3)CCCCC2)no1
InChIInChI=1S/C18H22ClN3O2S/c1-13-20-17(22-24-13)18(8-3-2-4-9-18)21-16(23)12-25-11-14-6-5-7-15(19)10-14/h5-7,10H,2-4,8-9,11-12H2,1H3,(H,21,23)
InChIKeyYJVPEHHXUDIZNW-UHFFFAOYSA-N
MW379.91 g/mol
LogP4.24
Rot. Bonds6

About 2-[(3-chlorophenyl)methylsulfanyl]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]acetamide

2-[(3-chlorophenyl)methylsulfanyl]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]acetamide (PubChem CID 47018883) has the molecular formula C18H22ClN3O2S and a molecular weight of 379.91 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfanyl]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]acetamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylsulfanyl]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]acetamide
PubChem CID47018883
Molecular FormulaC18H22ClN3O2S
Molecular Weight379.91 g/mol
Exact Mass379.11
IUPAC Name2-[(3-chlorophenyl)methylsulfanyl]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]acetamide
SMILESCc1nc(C2(NC(=O)CSCc3cccc(Cl)c3)CCCCC2)no1
InChIInChI=1S/C18H22ClN3O2S/c1-13-20-17(22-24-13)18(8-3-2-4-9-18)21-16(23)12-25-11-14-6-5-7-15(19)10-14/h5-7,10H,2-4,8-9,11-12H2,1H3,(H,21,23)
InChIKeyYJVPEHHXUDIZNW-UHFFFAOYSA-N
XLogP4.24
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.91
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]acetamide?
The IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]acetamide (CID 47018883) is 2-[(3-chlorophenyl)methylsulfanyl]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]acetamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methylsulfanyl]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]acetamide?
The canonical SMILES for 2-[(3-chlorophenyl)methylsulfanyl]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]acetamide is Cc1nc(C2(NC(=O)CSCc3cccc(Cl)c3)CCCCC2)no1.
What is the InChIKey of 2-[(3-chlorophenyl)methylsulfanyl]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]acetamide?
The InChIKey is YJVPEHHXUDIZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2S/c1-13-20-17(22-24-13)18(8-3-2-4-9-18)21-16(23)12-25-11-14-6-5-7-15(19)10-14/h5-7,10H,2-4,8-9,11-12H2,1H3,(H,21,23).
What are the key properties of 2-[(3-chlorophenyl)methylsulfanyl]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]acetamide?
2-[(3-chlorophenyl)methylsulfanyl]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]acetamide has a molecular weight of 379.91 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylsulfanyl]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]acetamide is sourced from PubChem (CID 47018883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).