2-benzylsulfanyl-N-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide

C17H17N3O2S2 — CID 50874795

IUPAC2-benzylsulfanyl-N-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide
SMILESCN(Cc1nc(-c2cccs2)no1)C(=O)CSCc1ccccc1
InChIInChI=1S/C17H17N3O2S2/c1-20(16(21)12-23-11-13-6-3-2-4-7-13)10-15-18-17(19-22-15)14-8-5-9-24-14/h2-9H,10-12H2,1H3
InChIKeyXEDMNAORRWBADB-UHFFFAOYSA-N
MW359.48 g/mol
LogP3.69
Rot. Bonds7

About 2-benzylsulfanyl-N-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide

2-benzylsulfanyl-N-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide (PubChem CID 50874795) has the molecular formula C17H17N3O2S2 and a molecular weight of 359.48 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide
PubChem CID50874795
Molecular FormulaC17H17N3O2S2
Molecular Weight359.48 g/mol
Exact Mass359.08
IUPAC Name2-benzylsulfanyl-N-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide
SMILESCN(Cc1nc(-c2cccs2)no1)C(=O)CSCc1ccccc1
InChIInChI=1S/C17H17N3O2S2/c1-20(16(21)12-23-11-13-6-3-2-4-7-13)10-15-18-17(19-22-15)14-8-5-9-24-14/h2-9H,10-12H2,1H3
InChIKeyXEDMNAORRWBADB-UHFFFAOYSA-N
XLogP3.69
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-2-phenylsulfanyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 50874859
3-benzylsulfanyl-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 50875142
methyl 3-[benzyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]propanoate
CID 47084637
2-[methyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]propanoic acid
CID 55096844
2-[(3-chlorophenyl)methylsulfanyl]-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylacetamide
CID 50874853
N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 8962276
N-methyl-N-(thiophen-3-ylmethyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 18117389
N-methyl-2-(N-methylsulfonylanilino)-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 132666214
N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 51233348
2-[ethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]-2-methylpropanoic acid
CID 62820836
N-[(1S)-1-phenylethyl]-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetamide
CID 51724996
N-(furan-2-ylmethyl)-N-methyl-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 18111822

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide?
The IUPAC name of 2-benzylsulfanyl-N-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide (CID 50874795) is 2-benzylsulfanyl-N-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide?
The canonical SMILES for 2-benzylsulfanyl-N-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide is CN(Cc1nc(-c2cccs2)no1)C(=O)CSCc1ccccc1.
What is the InChIKey of 2-benzylsulfanyl-N-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide?
The InChIKey is XEDMNAORRWBADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S2/c1-20(16(21)12-23-11-13-6-3-2-4-7-13)10-15-18-17(19-22-15)14-8-5-9-24-14/h2-9H,10-12H2,1H3.
What are the key properties of 2-benzylsulfanyl-N-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide?
2-benzylsulfanyl-N-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide has a molecular weight of 359.48 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide is sourced from PubChem (CID 50874795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).