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

C19H18ClN3O2S — CID 50875133

IUPAC3-benzylsulfanyl-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
SMILESO=C(CCSCc1ccccc1)NCc1nc(-c2ccccc2Cl)no1
InChIInChI=1S/C19H18ClN3O2S/c20-16-9-5-4-8-15(16)19-22-18(25-23-19)12-21-17(24)10-11-26-13-14-6-2-1-3-7-14/h1-9H,10-13H2,(H,21,24)
InChIKeySIPRJQXNZLDGNO-UHFFFAOYSA-N
MW387.89 g/mol
LogP4.33
Rot. Bonds8

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

3-benzylsulfanyl-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide (PubChem CID 50875133) has the molecular formula C19H18ClN3O2S and a molecular weight of 387.89 g/mol. Its IUPAC name is 3-benzylsulfanyl-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide.

Molecular Properties

Compound Name3-benzylsulfanyl-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
PubChem CID50875133
Molecular FormulaC19H18ClN3O2S
Molecular Weight387.89 g/mol
Exact Mass387.08
IUPAC Name3-benzylsulfanyl-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
SMILESO=C(CCSCc1ccccc1)NCc1nc(-c2ccccc2Cl)no1
InChIInChI=1S/C19H18ClN3O2S/c20-16-9-5-4-8-15(16)19-22-18(25-23-19)12-21-17(24)10-11-26-13-14-6-2-1-3-7-14/h1-9H,10-13H2,(H,21,24)
InChIKeySIPRJQXNZLDGNO-UHFFFAOYSA-N
XLogP4.33
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide
CID 6492197
3-benzylsulfanyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 8798123
N-(3-benzylsulfanylpropyl)-1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38154600
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 50875032
(3R)-3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-oxobutanoic acid
CID 67413965
2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]acetic acid
CID 43465937
3-(2,6-dichlorophenyl)-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 100604654
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-[(4S)-2,5-dioxoimidazolidin-4-yl]acetamide
CID 99955993
(2R)-2-amino-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 124500623
(2R)-2-amino-3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
CID 61141918
2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanone
CID 63345476
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
CID 121239997

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide?
The IUPAC name of 3-benzylsulfanyl-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide (CID 50875133) is 3-benzylsulfanyl-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide.
What is the SMILES notation for 3-benzylsulfanyl-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide?
The canonical SMILES for 3-benzylsulfanyl-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide is O=C(CCSCc1ccccc1)NCc1nc(-c2ccccc2Cl)no1.
What is the InChIKey of 3-benzylsulfanyl-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide?
The InChIKey is SIPRJQXNZLDGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2S/c20-16-9-5-4-8-15(16)19-22-18(25-23-19)12-21-17(24)10-11-26-13-14-6-2-1-3-7-14/h1-9H,10-13H2,(H,21,24).
What are the key properties of 3-benzylsulfanyl-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide?
3-benzylsulfanyl-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide has a molecular weight of 387.89 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide is sourced from PubChem (CID 50875133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).