(2S)-N-(2-methoxy-5-methylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide

C21H23N3O4S — CID 8854255

IUPAC(2S)-N-(2-methoxy-5-methylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
SMILESCOc1ccc(Cc2nnc(S[C@@H](C)C(=O)Nc3cc(C)ccc3OC)o2)cc1
InChIInChI=1S/C21H23N3O4S/c1-13-5-10-18(27-4)17(11-13)22-20(25)14(2)29-21-24-23-19(28-21)12-15-6-8-16(26-3)9-7-15/h5-11,14H,12H2,1-4H3,(H,22,25)/t14-/m0/s1
InChIKeyNPZQCNLQUYWUDF-AWEZNQCLSA-N
MW413.50 g/mol
LogP4.11
Rot. Bonds8

About (2S)-N-(2-methoxy-5-methylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide

(2S)-N-(2-methoxy-5-methylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide (PubChem CID 8854255) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is (2S)-N-(2-methoxy-5-methylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(2-methoxy-5-methylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
PubChem CID8854255
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name(2S)-N-(2-methoxy-5-methylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
SMILESCOc1ccc(Cc2nnc(S[C@@H](C)C(=O)Nc3cc(C)ccc3OC)o2)cc1
InChIInChI=1S/C21H23N3O4S/c1-13-5-10-18(27-4)17(11-13)22-20(25)14(2)29-21-24-23-19(28-21)12-15-6-8-16(26-3)9-7-15/h5-11,14H,12H2,1-4H3,(H,22,25)/t14-/m0/s1
InChIKeyNPZQCNLQUYWUDF-AWEZNQCLSA-N
XLogP4.11
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 9484324
(2R)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)propanamide
CID 8854541
(2R)-N-(3-fluorophenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 8854214
2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-ynylpropanamide
CID 134037702
(2R)-N-(2-methoxy-5-methylphenyl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 8889753
(2R)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,5-dimethylphenyl)propanamide
CID 9382687
2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 51236207
(2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7800856
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 25444213
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 46620838
(2S)-N-(2-methoxy-5-methylphenyl)-2-phenylsulfanylpropanamide
CID 26733753
N-(2-methoxy-5-methylphenyl)-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenylacetamide
CID 17478774

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-methoxy-5-methylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(2-methoxy-5-methylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide (CID 8854255) is (2S)-N-(2-methoxy-5-methylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(2-methoxy-5-methylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(2-methoxy-5-methylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide is COc1ccc(Cc2nnc(S[C@@H](C)C(=O)Nc3cc(C)ccc3OC)o2)cc1.
What is the InChIKey of (2S)-N-(2-methoxy-5-methylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is NPZQCNLQUYWUDF-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-13-5-10-18(27-4)17(11-13)22-20(25)14(2)29-21-24-23-19(28-21)12-15-6-8-16(26-3)9-7-15/h5-11,14H,12H2,1-4H3,(H,22,25)/t14-/m0/s1.
What are the key properties of (2S)-N-(2-methoxy-5-methylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
(2S)-N-(2-methoxy-5-methylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 413.50 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-methoxy-5-methylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 8854255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).