2-chloro-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-5-methylsulfanylbenzamide

C20H20ClN3O2S — CID 47078876

IUPAC2-chloro-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-5-methylsulfanylbenzamide
SMILESCSc1ccc(Cl)c(C(=O)NC(c2nc(-c3ccccc3)no2)C(C)C)c1
InChIInChI=1S/C20H20ClN3O2S/c1-12(2)17(20-23-18(24-26-20)13-7-5-4-6-8-13)22-19(25)15-11-14(27-3)9-10-16(15)21/h4-12,17H,1-3H3,(H,22,25)
InChIKeyLDRJFDOJPUHULE-UHFFFAOYSA-N
MW401.92 g/mol
LogP5.24
Rot. Bonds6

About 2-chloro-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-5-methylsulfanylbenzamide

2-chloro-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-5-methylsulfanylbenzamide (PubChem CID 47078876) has the molecular formula C20H20ClN3O2S and a molecular weight of 401.92 g/mol. Its IUPAC name is 2-chloro-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-5-methylsulfanylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-5-methylsulfanylbenzamide
PubChem CID47078876
Molecular FormulaC20H20ClN3O2S
Molecular Weight401.92 g/mol
Exact Mass401.10
IUPAC Name2-chloro-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-5-methylsulfanylbenzamide
SMILESCSc1ccc(Cl)c(C(=O)NC(c2nc(-c3ccccc3)no2)C(C)C)c1
InChIInChI=1S/C20H20ClN3O2S/c1-12(2)17(20-23-18(24-26-20)13-7-5-4-6-8-13)22-19(25)15-11-14(27-3)9-10-16(15)21/h4-12,17H,1-3H3,(H,22,25)
InChIKeyLDRJFDOJPUHULE-UHFFFAOYSA-N
XLogP5.24
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.92
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-2-chlorobenzamide
CID 98234867
2-chloro-N-[1-[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]benzamide
CID 83288196
5-methyl-N-[(1R)-2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-1,2-oxazole-3-carboxamide
CID 95164209
3,5-dichloro-4-ethoxy-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]benzamide
CID 118984725
N-[2-methyl-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]benzamide
CID 83288740
3-chloro-5-ethoxy-4-hydroxy-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]benzamide
CID 75457095
6-chloro-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 51126130
3,4-dichloro-N-[(1R)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]benzamide
CID 124848916
5-(4-methylphenyl)-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-1,2-oxazole-3-carboxamide
CID 118984655
2-(4-chlorophenoxy)-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]acetamide
CID 83279735
N-[1-(1,3-benzoxazol-2-yl)ethyl]-2-chloro-5-methylsulfanylbenzamide
CID 110278921
1-methyl-N-[(1R)-2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]pyrazole-4-carboxamide
CID 95156422

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-5-methylsulfanylbenzamide?
The IUPAC name of 2-chloro-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-5-methylsulfanylbenzamide (CID 47078876) is 2-chloro-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-5-methylsulfanylbenzamide.
What is the SMILES notation for 2-chloro-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-5-methylsulfanylbenzamide?
The canonical SMILES for 2-chloro-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-5-methylsulfanylbenzamide is CSc1ccc(Cl)c(C(=O)NC(c2nc(-c3ccccc3)no2)C(C)C)c1.
What is the InChIKey of 2-chloro-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-5-methylsulfanylbenzamide?
The InChIKey is LDRJFDOJPUHULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2S/c1-12(2)17(20-23-18(24-26-20)13-7-5-4-6-8-13)22-19(25)15-11-14(27-3)9-10-16(15)21/h4-12,17H,1-3H3,(H,22,25).
What are the key properties of 2-chloro-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-5-methylsulfanylbenzamide?
2-chloro-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-5-methylsulfanylbenzamide has a molecular weight of 401.92 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-5-methylsulfanylbenzamide is sourced from PubChem (CID 47078876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).