N,N-bis(2-cyanoethyl)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C18H18FN5O3S — CID 30341306

IUPACN,N-bis(2-cyanoethyl)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESC[C@H](Oc1ccc(F)cc1)c1nnc(SCC(=O)N(CCC#N)CCC#N)o1
InChIInChI=1S/C18H18FN5O3S/c1-13(26-15-6-4-14(19)5-7-15)17-22-23-18(27-17)28-12-16(25)24(10-2-8-20)11-3-9-21/h4-7,13H,2-3,10-12H2,1H3/t13-/m0/s1
InChIKeyRQGSXPCARYGWAJ-ZDUSSCGKSA-N
MW403.44 g/mol
LogP3.10
Rot. Bonds10

About N,N-bis(2-cyanoethyl)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N,N-bis(2-cyanoethyl)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 30341306) has the molecular formula C18H18FN5O3S and a molecular weight of 403.44 g/mol. Its IUPAC name is N,N-bis(2-cyanoethyl)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN,N-bis(2-cyanoethyl)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID30341306
Molecular FormulaC18H18FN5O3S
Molecular Weight403.44 g/mol
Exact Mass403.11
IUPAC NameN,N-bis(2-cyanoethyl)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESC[C@H](Oc1ccc(F)cc1)c1nnc(SCC(=O)N(CCC#N)CCC#N)o1
InChIInChI=1S/C18H18FN5O3S/c1-13(26-15-6-4-14(19)5-7-15)17-22-23-18(27-17)28-12-16(25)24(10-2-8-20)11-3-9-21/h4-7,13H,2-3,10-12H2,1H3/t13-/m0/s1
InChIKeyRQGSXPCARYGWAJ-ZDUSSCGKSA-N
XLogP3.10
TPSA116.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-cyanoethyl)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7957670
N-ethyl-2-[[5-[1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylprop-2-enyl)acetamide
CID 42885289
2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7957782
N-[4-(cyanomethyl)phenyl]-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9060507
2-[[2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-N,N-dimethylacetamide
CID 8567021
N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 24573740
N,N-bis(2-cyanoethyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7170626
ethyl 4-[2-[[5-[1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate
CID 17481166
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
2-[[5-[1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide
CID 24573644
N-(2,5-difluorophenyl)-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7957656

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-cyanoethyl)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N,N-bis(2-cyanoethyl)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 30341306) is N,N-bis(2-cyanoethyl)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N,N-bis(2-cyanoethyl)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N,N-bis(2-cyanoethyl)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is C[C@H](Oc1ccc(F)cc1)c1nnc(SCC(=O)N(CCC#N)CCC#N)o1.
What is the InChIKey of N,N-bis(2-cyanoethyl)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is RQGSXPCARYGWAJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18FN5O3S/c1-13(26-15-6-4-14(19)5-7-15)17-22-23-18(27-17)28-12-16(25)24(10-2-8-20)11-3-9-21/h4-7,13H,2-3,10-12H2,1H3/t13-/m0/s1.
What are the key properties of N,N-bis(2-cyanoethyl)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N,N-bis(2-cyanoethyl)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 403.44 g/mol, XLogP of 3.10, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-cyanoethyl)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 30341306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).