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

C22H25N3O3S — CID 78840907

IUPACN-[(3-methoxyphenyl)methyl]-2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
SMILESCOc1cccc(CNC(=O)C(C)Sc2nnc(CC(C)c3ccccc3)o2)c1
InChIInChI=1S/C22H25N3O3S/c1-15(18-9-5-4-6-10-18)12-20-24-25-22(28-20)29-16(2)21(26)23-14-17-8-7-11-19(13-17)27-3/h4-11,13,15-16H,12,14H2,1-3H3,(H,23,26)
InChIKeyJJSBCUAWLDKJNA-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.22
Rot. Bonds9

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

N-[(3-methoxyphenyl)methyl]-2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide (PubChem CID 78840907) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
PubChem CID78840907
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC NameN-[(3-methoxyphenyl)methyl]-2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
SMILESCOc1cccc(CNC(=O)C(C)Sc2nnc(CC(C)c3ccccc3)o2)c1
InChIInChI=1S/C22H25N3O3S/c1-15(18-9-5-4-6-10-18)12-20-24-25-22(28-20)29-16(2)21(26)23-14-17-8-7-11-19(13-17)27-3/h4-11,13,15-16H,12,14H2,1-3H3,(H,23,26)
InChIKeyJJSBCUAWLDKJNA-UHFFFAOYSA-N
XLogP4.22
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(2-methoxyphenyl)ethyl]-2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 78840908
N-(4-ethylphenyl)-2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 78766159
N-(4-tert-butylphenyl)-2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 112786699
N-[(3-methoxyphenyl)methyl]-2-phenyl-2-phenylsulfanylacetamide
CID 43001675
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 25444213
(2S)-2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 862352
2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-ynylpropanamide
CID 134037702
(2S)-N-benzyl-2-(4-methoxyphenyl)sulfanylpropanamide
CID 8907417
(2S)-N-[(3-ethoxyphenyl)methyl]-2-phenylsulfanylpropanamide
CID 92675328
(2R)-N-[3-(3-methoxyphenyl)propyl]-2-phenylsulfanylpropanamide
CID 95172605
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]propanamide
CID 86918511
N-benzyl-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 42885683

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide (CID 78840907) is N-[(3-methoxyphenyl)methyl]-2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide is COc1cccc(CNC(=O)C(C)Sc2nnc(CC(C)c3ccccc3)o2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is JJSBCUAWLDKJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-15(18-9-5-4-6-10-18)12-20-24-25-22(28-20)29-16(2)21(26)23-14-17-8-7-11-19(13-17)27-3/h4-11,13,15-16H,12,14H2,1-3H3,(H,23,26).
What are the key properties of N-[(3-methoxyphenyl)methyl]-2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
N-[(3-methoxyphenyl)methyl]-2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 411.53 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 78840907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).