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

C20H21N3O3S — CID 8798123

IUPAC3-benzylsulfanyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
SMILESCOc1ccc(-c2noc(CNC(=O)CCSCc3ccccc3)n2)cc1
InChIInChI=1S/C20H21N3O3S/c1-25-17-9-7-16(8-10-17)20-22-19(26-23-20)13-21-18(24)11-12-27-14-15-5-3-2-4-6-15/h2-10H,11-14H2,1H3,(H,21,24)
InChIKeyNJWXBYNPLZWTEM-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.68
Rot. Bonds9

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

3-benzylsulfanyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide (PubChem CID 8798123) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 3-benzylsulfanyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide.

Molecular Properties

Compound Name3-benzylsulfanyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
PubChem CID8798123
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name3-benzylsulfanyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
SMILESCOc1ccc(-c2noc(CNC(=O)CCSCc3ccccc3)n2)cc1
InChIInChI=1S/C20H21N3O3S/c1-25-17-9-7-16(8-10-17)20-22-19(26-23-20)13-21-18(24)11-12-27-14-15-5-3-2-4-6-15/h2-10H,11-14H2,1H3,(H,21,24)
InChIKeyNJWXBYNPLZWTEM-UHFFFAOYSA-N
XLogP3.68
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-benzylsulfanyl-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 50875133
benzyl N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]carbamate
CID 110323055
4-(2-fluorophenyl)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-oxobutanamide
CID 110610667
N-[[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenylacetamide
CID 53103239
N-[[3-[4-(4-methylphenoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-2-phenylacetamide
CID 53103259
N-(2-benzylsulfanylethyl)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 18116057
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 667378
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenylcyclopropane-1-carboxamide
CID 110610658
1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylurea
CID 8895828
3-(3-methoxyphenyl)-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 134051001
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]propanamide
CID 51132390
3-amino-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 71668568

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide?
The IUPAC name of 3-benzylsulfanyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide (CID 8798123) is 3-benzylsulfanyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide.
What is the SMILES notation for 3-benzylsulfanyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide?
The canonical SMILES for 3-benzylsulfanyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide is COc1ccc(-c2noc(CNC(=O)CCSCc3ccccc3)n2)cc1.
What is the InChIKey of 3-benzylsulfanyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide?
The InChIKey is NJWXBYNPLZWTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-25-17-9-7-16(8-10-17)20-22-19(26-23-20)13-21-18(24)11-12-27-14-15-5-3-2-4-6-15/h2-10H,11-14H2,1H3,(H,21,24).
What are the key properties of 3-benzylsulfanyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide?
3-benzylsulfanyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide has a molecular weight of 383.47 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide is sourced from PubChem (CID 8798123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).