N-(3,5-dimethylphenyl)-2-phenyl-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C21H20N6O2S — CID 78804698

IUPACN-(3,5-dimethylphenyl)-2-phenyl-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCc1cc(C)cc(NC(=O)C(Sc2nnc(Cn3cncn3)o2)c2ccccc2)c1
InChIInChI=1S/C21H20N6O2S/c1-14-8-15(2)10-17(9-14)24-20(28)19(16-6-4-3-5-7-16)30-21-26-25-18(29-21)11-27-13-22-12-23-27/h3-10,12-13,19H,11H2,1-2H3,(H,24,28)
InChIKeyWXXWGVHGRAYGAY-UHFFFAOYSA-N
MW420.50 g/mol
LogP3.80
Rot. Bonds7

About N-(3,5-dimethylphenyl)-2-phenyl-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-(3,5-dimethylphenyl)-2-phenyl-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 78804698) has the molecular formula C21H20N6O2S and a molecular weight of 420.50 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-phenyl-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-phenyl-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID78804698
Molecular FormulaC21H20N6O2S
Molecular Weight420.50 g/mol
Exact Mass420.14
IUPAC NameN-(3,5-dimethylphenyl)-2-phenyl-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCc1cc(C)cc(NC(=O)C(Sc2nnc(Cn3cncn3)o2)c2ccccc2)c1
InChIInChI=1S/C21H20N6O2S/c1-14-8-15(2)10-17(9-14)24-20(28)19(16-6-4-3-5-7-16)30-21-26-25-18(29-21)11-27-13-22-12-23-27/h3-10,12-13,19H,11H2,1-2H3,(H,24,28)
InChIKeyWXXWGVHGRAYGAY-UHFFFAOYSA-N
XLogP3.80
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-bromophenyl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 78819893
N-naphthalen-2-yl-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 78804800
N-(3-chloro-4-fluorophenyl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 78819899
(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)-2-phenylacetamide
CID 41059482
N-(3,4-dimethylphenyl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 78804617
(2S)-N-(3,5-dimethylphenyl)-2-phenyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8006384
(2S)-N-(3,5-dimethylphenyl)-2-phenyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2425178
N-phenyl-4-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzamide
CID 86906468
ethyl 4-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pentanoate
CID 119038216
N-(4-fluorophenyl)-2-phenyl-2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 112786651
N-cycloheptyl-3-methyl-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanamide
CID 78846580
(2S)-N-(3,5-dimethylphenyl)-2-phenyl-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 41183094

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-phenyl-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2-phenyl-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 78804698) is N-(3,5-dimethylphenyl)-2-phenyl-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-phenyl-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-phenyl-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is Cc1cc(C)cc(NC(=O)C(Sc2nnc(Cn3cncn3)o2)c2ccccc2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-phenyl-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is WXXWGVHGRAYGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2S/c1-14-8-15(2)10-17(9-14)24-20(28)19(16-6-4-3-5-7-16)30-21-26-25-18(29-21)11-27-13-22-12-23-27/h3-10,12-13,19H,11H2,1-2H3,(H,24,28).
What are the key properties of N-(3,5-dimethylphenyl)-2-phenyl-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-(3,5-dimethylphenyl)-2-phenyl-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 420.50 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2-phenyl-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 78804698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).