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

C23H23FN4O3S — CID 24573740

IUPACN-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCc1cc(C)cc(N(CCC#N)C(=O)CSc2nnc(C(C)Oc3ccccc3F)o2)c1
InChIInChI=1S/C23H23FN4O3S/c1-15-11-16(2)13-18(12-15)28(10-6-9-25)21(29)14-32-23-27-26-22(31-23)17(3)30-20-8-5-4-7-19(20)24/h4-5,7-8,11-13,17H,6,10,14H2,1-3H3
InChIKeyUZEBCGPQRGVFCM-UHFFFAOYSA-N
MW454.53 g/mol
LogP5.00
Rot. Bonds9

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

N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 24573740) has the molecular formula C23H23FN4O3S and a molecular weight of 454.53 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID24573740
Molecular FormulaC23H23FN4O3S
Molecular Weight454.53 g/mol
Exact Mass454.15
IUPAC NameN-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCc1cc(C)cc(N(CCC#N)C(=O)CSc2nnc(C(C)Oc3ccccc3F)o2)c1
InChIInChI=1S/C23H23FN4O3S/c1-15-11-16(2)13-18(12-15)28(10-6-9-25)21(29)14-32-23-27-26-22(31-23)17(3)30-20-8-5-4-7-19(20)24/h4-5,7-8,11-13,17H,6,10,14H2,1-3H3
InChIKeyUZEBCGPQRGVFCM-UHFFFAOYSA-N
XLogP5.00
TPSA92.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 24573800
3-[benzyl-[2-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]propanamide
CID 24571453
N,N-bis(2-cyanoethyl)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 30341306
N-[4-(cyanomethyl)phenyl]-2-[[5-[(1S)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7630688
2-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 24573787
2-[[5-[(1S)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 7421479
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-[(1S)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 41208062
2-[[5-[(1S)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 41132023
2-[[5-[(1R)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 40808807
N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 46669970
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(1R)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 41190020
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 46667912

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 24573740) is N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nnc(C(C)Oc3ccccc3F)o2)c1.
What is the InChIKey of N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is UZEBCGPQRGVFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3S/c1-15-11-16(2)13-18(12-15)28(10-6-9-25)21(29)14-32-23-27-26-22(31-23)17(3)30-20-8-5-4-7-19(20)24/h4-5,7-8,11-13,17H,6,10,14H2,1-3H3.
What are the key properties of N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 454.53 g/mol, XLogP of 5.00, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 24573740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).