(2S)-N-benzyl-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylpropanamide

C21H23N3O4S — CID 7418461

IUPAC(2S)-N-benzyl-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylpropanamide
SMILESCOc1cc(OC)cc(-c2nnc(S[C@@H](C)C(=O)N(C)Cc3ccccc3)o2)c1
InChIInChI=1S/C21H23N3O4S/c1-14(20(25)24(2)13-15-8-6-5-7-9-15)29-21-23-22-19(28-21)16-10-17(26-3)12-18(11-16)27-4/h5-12,14H,13H2,1-4H3/t14-/m0/s1
InChIKeyWXMHHPDJMMLWNW-AWEZNQCLSA-N
MW413.50 g/mol
LogP3.89
Rot. Bonds8

About (2S)-N-benzyl-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylpropanamide

(2S)-N-benzyl-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylpropanamide (PubChem CID 7418461) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is (2S)-N-benzyl-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylpropanamide
PubChem CID7418461
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name(2S)-N-benzyl-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylpropanamide
SMILESCOc1cc(OC)cc(-c2nnc(S[C@@H](C)C(=O)N(C)Cc3ccccc3)o2)c1
InChIInChI=1S/C21H23N3O4S/c1-14(20(25)24(2)13-15-8-6-5-7-9-15)29-21-23-22-19(28-21)16-10-17(26-3)12-18(11-16)27-4/h5-12,14H,13H2,1-4H3/t14-/m0/s1
InChIKeyWXMHHPDJMMLWNW-AWEZNQCLSA-N
XLogP3.89
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3-fluorophenyl)methyl]-N-methyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 46814265
methyl (2S)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 7683539
N-benzyl-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethylpropanamide
CID 43029363
2-(3,5-dimethoxyphenyl)-5-[(1R)-1-phenylethyl]sulfanyl-1,3,4-oxadiazole
CID 7683406
(2R)-N-[(3-fluorophenyl)methyl]-N-methyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 9345112
N-benzyl-N-ethyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 42982138
N-carbamoyl-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 4804901
N-[(3-fluorophenyl)methyl]-N-methyl-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 46814482
2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 4823126
1-(4-tert-butylphenyl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 42981632
(2S)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 7683516
2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 6472531

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylpropanamide?
The IUPAC name of (2S)-N-benzyl-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylpropanamide (CID 7418461) is (2S)-N-benzyl-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylpropanamide.
What is the SMILES notation for (2S)-N-benzyl-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylpropanamide?
The canonical SMILES for (2S)-N-benzyl-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylpropanamide is COc1cc(OC)cc(-c2nnc(S[C@@H](C)C(=O)N(C)Cc3ccccc3)o2)c1.
What is the InChIKey of (2S)-N-benzyl-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylpropanamide?
The InChIKey is WXMHHPDJMMLWNW-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-14(20(25)24(2)13-15-8-6-5-7-9-15)29-21-23-22-19(28-21)16-10-17(26-3)12-18(11-16)27-4/h5-12,14H,13H2,1-4H3/t14-/m0/s1.
What are the key properties of (2S)-N-benzyl-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylpropanamide?
(2S)-N-benzyl-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylpropanamide has a molecular weight of 413.50 g/mol, XLogP of 3.89, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylpropanamide is sourced from PubChem (CID 7418461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).