N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-N-[(4-cyanophenyl)methyl]-2-[2-(difluoromethyl)phenyl]sulfanylacetamide

C20H17F2N5O2S — CID 171587960

IUPACN-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-N-[(4-cyanophenyl)methyl]-2-[2-(difluoromethyl)phenyl]sulfanylacetamide
SMILESN#Cc1ccc(CN(Cc2nnc(N)o2)C(=O)CSc2ccccc2C(F)F)cc1
InChIInChI=1S/C20H17F2N5O2S/c21-19(22)15-3-1-2-4-16(15)30-12-18(28)27(11-17-25-26-20(24)29-17)10-14-7-5-13(9-23)6-8-14/h1-8,19H,10-12H2,(H2,24,26)
InChIKeyMMEYGNXNYNODBX-UHFFFAOYSA-N
MW429.45 g/mol
LogP3.78
Rot. Bonds8

About N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-N-[(4-cyanophenyl)methyl]-2-[2-(difluoromethyl)phenyl]sulfanylacetamide

N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-N-[(4-cyanophenyl)methyl]-2-[2-(difluoromethyl)phenyl]sulfanylacetamide (PubChem CID 171587960) has the molecular formula C20H17F2N5O2S and a molecular weight of 429.45 g/mol. Its IUPAC name is N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-N-[(4-cyanophenyl)methyl]-2-[2-(difluoromethyl)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-N-[(4-cyanophenyl)methyl]-2-[2-(difluoromethyl)phenyl]sulfanylacetamide
PubChem CID171587960
Molecular FormulaC20H17F2N5O2S
Molecular Weight429.45 g/mol
Exact Mass429.11
IUPAC NameN-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-N-[(4-cyanophenyl)methyl]-2-[2-(difluoromethyl)phenyl]sulfanylacetamide
SMILESN#Cc1ccc(CN(Cc2nnc(N)o2)C(=O)CSc2ccccc2C(F)F)cc1
InChIInChI=1S/C20H17F2N5O2S/c21-19(22)15-3-1-2-4-16(15)30-12-18(28)27(11-17-25-26-20(24)29-17)10-14-7-5-13(9-23)6-8-14/h1-8,19H,10-12H2,(H2,24,26)
InChIKeyMMEYGNXNYNODBX-UHFFFAOYSA-N
XLogP3.78
TPSA109.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-(3-aminocyclobutyl)-2-chlorophenyl]sulfanyl-N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-N-[(4-cyanophenyl)methyl]acetamide
CID 171587910
N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-2-(2-chlorophenyl)sulfanyl-N-[(6-cyano-2-oxo-1H-pyridin-3-yl)methyl]acetamide
CID 171587901
2-[[2-(2-chlorophenyl)sulfanylacetyl]-[(4-cyanophenyl)methyl]amino]acetamide
CID 164618901
trans-(1S,2S)-N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-2-(2-chlorophenyl)-N-[(4-cyanophenyl)methyl]cyclopropane-1-carboxamide
CID 164905323
N-[(4-cyanophenyl)methyl]-2-(2-ethylphenyl)sulfanyl-N-(2-hydrazinyl-2-oxoethyl)acetamide
CID 164905219
N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-2-[2-chloro-5-(2-methyl-1H-imidazol-5-yl)phenyl]sulfanyl-N-[(4-cyano-2-fluorophenyl)methyl]acetamide
CID 171587951
2-(2-chlorophenyl)sulfanyl-N-[(4-cyanophenyl)methyl]-N-(1H-imidazol-5-ylmethyl)acetamide
CID 156613430
2-(2-chlorophenyl)sulfanyl-N-[(4-cyanophenyl)methyl]-N-(2-morpholin-4-yl-2-oxoethyl)acetamide
CID 164905220
N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-N-[(4-cyano-2-fluorophenyl)methyl]-2-[2-(fluoromethyl)phenoxy]acetamide
CID 171587942
N-[(4-cyanophenyl)methyl]-N-propan-2-yl-2-pyridin-4-ylsulfanylacetamide
CID 86931824
N-[(4-cyanophenyl)methyl]-2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-methylbenzamide
CID 55593957
4-amino-N-[(4-cyanophenyl)methyl]-3-methoxy-N-propylbutanamide
CID 103155115

Frequently Asked Questions

What is the IUPAC name of N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-N-[(4-cyanophenyl)methyl]-2-[2-(difluoromethyl)phenyl]sulfanylacetamide?
The IUPAC name of N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-N-[(4-cyanophenyl)methyl]-2-[2-(difluoromethyl)phenyl]sulfanylacetamide (CID 171587960) is N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-N-[(4-cyanophenyl)methyl]-2-[2-(difluoromethyl)phenyl]sulfanylacetamide.
What is the SMILES notation for N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-N-[(4-cyanophenyl)methyl]-2-[2-(difluoromethyl)phenyl]sulfanylacetamide?
The canonical SMILES for N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-N-[(4-cyanophenyl)methyl]-2-[2-(difluoromethyl)phenyl]sulfanylacetamide is N#Cc1ccc(CN(Cc2nnc(N)o2)C(=O)CSc2ccccc2C(F)F)cc1.
What is the InChIKey of N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-N-[(4-cyanophenyl)methyl]-2-[2-(difluoromethyl)phenyl]sulfanylacetamide?
The InChIKey is MMEYGNXNYNODBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5O2S/c21-19(22)15-3-1-2-4-16(15)30-12-18(28)27(11-17-25-26-20(24)29-17)10-14-7-5-13(9-23)6-8-14/h1-8,19H,10-12H2,(H2,24,26).
What are the key properties of N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-N-[(4-cyanophenyl)methyl]-2-[2-(difluoromethyl)phenyl]sulfanylacetamide?
N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-N-[(4-cyanophenyl)methyl]-2-[2-(difluoromethyl)phenyl]sulfanylacetamide has a molecular weight of 429.45 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-N-[(4-cyanophenyl)methyl]-2-[2-(difluoromethyl)phenyl]sulfanylacetamide is sourced from PubChem (CID 171587960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).