N-methyl-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]benzamide

C21H23N3O3S — CID 97352338

IUPACN-methyl-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]benzamide
SMILESCc1cccc(-c2nnc(-c3ccc(C(=O)N(C)[C@@H](C)C[S@](C)=O)cc3)o2)c1
InChIInChI=1S/C21H23N3O3S/c1-14-6-5-7-18(12-14)20-23-22-19(27-20)16-8-10-17(11-9-16)21(25)24(3)15(2)13-28(4)26/h5-12,15H,13H2,1-4H3/t15-,28-/m0/s1
InChIKeyJXKXYTPBDIQPJO-HBIPHATFSA-N
MW397.50 g/mol
LogP3.55
Rot. Bonds6

About N-methyl-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]benzamide

N-methyl-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]benzamide (PubChem CID 97352338) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-methyl-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]benzamide.

Molecular Properties

Compound NameN-methyl-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]benzamide
PubChem CID97352338
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC NameN-methyl-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]benzamide
SMILESCc1cccc(-c2nnc(-c3ccc(C(=O)N(C)[C@@H](C)C[S@](C)=O)cc3)o2)c1
InChIInChI=1S/C21H23N3O3S/c1-14-6-5-7-18(12-14)20-23-22-19(27-20)16-8-10-17(11-9-16)21(25)24(3)15(2)13-28(4)26/h5-12,15H,13H2,1-4H3/t15-,28-/m0/s1
InChIKeyJXKXYTPBDIQPJO-HBIPHATFSA-N
XLogP3.55
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-N-methyl-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 134063386
N-(3-methylbutan-2-yl)-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 43048902
N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 46477516
N-cyclopropyl-N-[(4-fluorophenyl)methyl]-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 38092404
N-(3,5-dimethylphenyl)-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 30708165
N,N-dimethyl-4-[5-methyl-6-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]benzamide;molecular hydrogen
CID 158225404
N-[2-(2-methoxyphenoxy)ethyl]-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 46558814
2-chloro-N-[2-[[4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]amino]ethyl]benzamide
CID 55659481
5-(3-methylphenyl)-1,3,4-oxadiazole-2-carboxylic acid
CID 39240671
N,N-dimethyl-1-[4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]pyrrolidine-2-carboxamide
CID 134048312
4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-(3-phenoxypropyl)benzamide
CID 33048681
(2S)-N,N,3-trimethyl-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanamide
CID 94799815

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]benzamide?
The IUPAC name of N-methyl-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]benzamide (CID 97352338) is N-methyl-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]benzamide.
What is the SMILES notation for N-methyl-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]benzamide?
The canonical SMILES for N-methyl-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]benzamide is Cc1cccc(-c2nnc(-c3ccc(C(=O)N(C)[C@@H](C)C[S@](C)=O)cc3)o2)c1.
What is the InChIKey of N-methyl-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]benzamide?
The InChIKey is JXKXYTPBDIQPJO-HBIPHATFSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-14-6-5-7-18(12-14)20-23-22-19(27-20)16-8-10-17(11-9-16)21(25)24(3)15(2)13-28(4)26/h5-12,15H,13H2,1-4H3/t15-,28-/m0/s1.
What are the key properties of N-methyl-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]benzamide?
N-methyl-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]benzamide has a molecular weight of 397.50 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]benzamide is sourced from PubChem (CID 97352338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).