N-[4-(cyanomethyl)phenyl]-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C20H17FN4O3S — CID 9060507

IUPACN-[4-(cyanomethyl)phenyl]-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESC[C@@H](Oc1ccc(F)cc1)c1nnc(SCC(=O)Nc2ccc(CC#N)cc2)o1
InChIInChI=1S/C20H17FN4O3S/c1-13(27-17-8-4-15(21)5-9-17)19-24-25-20(28-19)29-12-18(26)23-16-6-2-14(3-7-16)10-11-22/h2-9,13H,10,12H2,1H3,(H,23,26)/t13-/m1/s1
InChIKeyADMIBSJITYWMIF-CYBMUJFWSA-N
MW412.45 g/mol
LogP4.15
Rot. Bonds8

About N-[4-(cyanomethyl)phenyl]-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-[4-(cyanomethyl)phenyl]-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 9060507) has the molecular formula C20H17FN4O3S and a molecular weight of 412.45 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID9060507
Molecular FormulaC20H17FN4O3S
Molecular Weight412.45 g/mol
Exact Mass412.10
IUPAC NameN-[4-(cyanomethyl)phenyl]-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESC[C@@H](Oc1ccc(F)cc1)c1nnc(SCC(=O)Nc2ccc(CC#N)cc2)o1
InChIInChI=1S/C20H17FN4O3S/c1-13(27-17-8-4-15(21)5-9-17)19-24-25-20(28-19)29-12-18(26)23-16-6-2-14(3-7-16)10-11-22/h2-9,13H,10,12H2,1H3,(H,23,26)/t13-/m1/s1
InChIKeyADMIBSJITYWMIF-CYBMUJFWSA-N
XLogP4.15
TPSA101.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(cyanomethyl)phenyl]-2-[[5-[(1S)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7630688
2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 7957814
2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 7957815
N-(3-fluoro-4-methylphenyl)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7957658
N-(2-cyanoethyl)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7957670
N-(2,5-difluorophenyl)-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7957656
2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7957782
N-(2-acetylphenyl)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7405172
N-benzyl-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7405326
N,N-bis(2-cyanoethyl)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 30341306
N-[4-(difluoromethoxy)phenyl]-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 3939395
2-[[2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-N,N-dimethylacetamide
CID 8567021

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 9060507) is N-[4-(cyanomethyl)phenyl]-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is C[C@@H](Oc1ccc(F)cc1)c1nnc(SCC(=O)Nc2ccc(CC#N)cc2)o1.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is ADMIBSJITYWMIF-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H17FN4O3S/c1-13(27-17-8-4-15(21)5-9-17)19-24-25-20(28-19)29-12-18(26)23-16-6-2-14(3-7-16)10-11-22/h2-9,13H,10,12H2,1H3,(H,23,26)/t13-/m1/s1.
What are the key properties of N-[4-(cyanomethyl)phenyl]-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-[4-(cyanomethyl)phenyl]-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 412.45 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 9060507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).