N-[methyl-[(2-methylphenyl)methyl]-oxo-λ6-sulfanylidene]-4-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide

C19H19N3O3S — CID 159454111

IUPACN-[methyl-[(2-methylphenyl)methyl]-oxo-λ6-sulfanylidene]-4-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide
SMILESCc1nc(-c2ccc(C(=O)N=S(C)(=O)Cc3ccccc3C)cc2)no1
InChIInChI=1S/C19H19N3O3S/c1-13-6-4-5-7-17(13)12-26(3,24)22-19(23)16-10-8-15(9-11-16)18-20-14(2)25-21-18/h4-11H,12H2,1-3H3
InChIKeyLTTBMWTXCGQOAV-UHFFFAOYSA-N
MW369.45 g/mol
LogP3.79
Rot. Bonds4

About N-[methyl-[(2-methylphenyl)methyl]-oxo-λ6-sulfanylidene]-4-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide

N-[methyl-[(2-methylphenyl)methyl]-oxo-λ6-sulfanylidene]-4-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide (PubChem CID 159454111) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is N-[methyl-[(2-methylphenyl)methyl]-oxo-λ6-sulfanylidene]-4-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide.

Molecular Properties

Compound NameN-[methyl-[(2-methylphenyl)methyl]-oxo-λ6-sulfanylidene]-4-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide
PubChem CID159454111
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC NameN-[methyl-[(2-methylphenyl)methyl]-oxo-λ6-sulfanylidene]-4-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide
SMILESCc1nc(-c2ccc(C(=O)N=S(C)(=O)Cc3ccccc3C)cc2)no1
InChIInChI=1S/C19H19N3O3S/c1-13-6-4-5-7-17(13)12-26(3,24)22-19(23)16-10-8-15(9-11-16)18-20-14(2)25-21-18/h4-11H,12H2,1-3H3
InChIKeyLTTBMWTXCGQOAV-UHFFFAOYSA-N
XLogP3.79
TPSA85.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-methoxyphenyl)methyl-methyl-oxo-λ6-sulfanylidene]-4-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide
CID 158675656
N-[(3-fluorophenyl)methyl-methyl-oxo-λ6-sulfanylidene]-4-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide
CID 158984067
(2,3-difluorophenyl)methyl-methyl-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imino-oxo-λ6-sulfane
CID 161456208
N-[(4-cyanophenyl)methyl-methyl-oxo-λ6-sulfanylidene]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 139369791
N-[(2-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-2-carboxamide
CID 158645490
3-[4-[(2-methylphenyl)methylsulfonyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 159828383
(2-fluorophenyl)-methyl-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imino-oxo-λ6-sulfane
CID 159426525
3-(4-methylphenyl)-5-[5-[(2-methylphenyl)methylsulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole
CID 53077147
[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] acetate
CID 154709033
N-(methyl-oxo-propan-2-yl-λ6-sulfanylidene)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 139370013
[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-pyrrolidin-1-ylmethanone
CID 53015117
[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-piperidin-1-ylmethanone
CID 53004915

Frequently Asked Questions

What is the IUPAC name of N-[methyl-[(2-methylphenyl)methyl]-oxo-λ6-sulfanylidene]-4-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide?
The IUPAC name of N-[methyl-[(2-methylphenyl)methyl]-oxo-λ6-sulfanylidene]-4-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide (CID 159454111) is N-[methyl-[(2-methylphenyl)methyl]-oxo-λ6-sulfanylidene]-4-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide.
What is the SMILES notation for N-[methyl-[(2-methylphenyl)methyl]-oxo-λ6-sulfanylidene]-4-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide?
The canonical SMILES for N-[methyl-[(2-methylphenyl)methyl]-oxo-λ6-sulfanylidene]-4-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide is Cc1nc(-c2ccc(C(=O)N=S(C)(=O)Cc3ccccc3C)cc2)no1.
What is the InChIKey of N-[methyl-[(2-methylphenyl)methyl]-oxo-λ6-sulfanylidene]-4-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide?
The InChIKey is LTTBMWTXCGQOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-13-6-4-5-7-17(13)12-26(3,24)22-19(23)16-10-8-15(9-11-16)18-20-14(2)25-21-18/h4-11H,12H2,1-3H3.
What are the key properties of N-[methyl-[(2-methylphenyl)methyl]-oxo-λ6-sulfanylidene]-4-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide?
N-[methyl-[(2-methylphenyl)methyl]-oxo-λ6-sulfanylidene]-4-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide has a molecular weight of 369.45 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[methyl-[(2-methylphenyl)methyl]-oxo-λ6-sulfanylidene]-4-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide is sourced from PubChem (CID 159454111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).