4-[4-[[5-(4-cyanoanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid

C23H21N5O5 — CID 23652427

IUPAC4-[4-[[5-(4-cyanoanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid
SMILESN#Cc1ccc(Nc2nnc(C(=O)Nc3ccc(OC4CCC(C(=O)O)CC4)cc3)o2)cc1
InChIInChI=1S/C23H21N5O5/c24-13-14-1-5-17(6-2-14)26-23-28-27-21(33-23)20(29)25-16-7-11-19(12-8-16)32-18-9-3-15(4-10-18)22(30)31/h1-2,5-8,11-12,15,18H,3-4,9-10H2,(H,25,29)(H,26,28)(H,30,31)
InChIKeyJHRORTAKYLJYMU-UHFFFAOYSA-N
MW447.45 g/mol
LogP3.96
Rot. Bonds7

About 4-[4-[[5-(4-cyanoanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid

4-[4-[[5-(4-cyanoanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid (PubChem CID 23652427) has the molecular formula C23H21N5O5 and a molecular weight of 447.45 g/mol. Its IUPAC name is 4-[4-[[5-(4-cyanoanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[5-(4-cyanoanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid
PubChem CID23652427
Molecular FormulaC23H21N5O5
Molecular Weight447.45 g/mol
Exact Mass447.15
IUPAC Name4-[4-[[5-(4-cyanoanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid
SMILESN#Cc1ccc(Nc2nnc(C(=O)Nc3ccc(OC4CCC(C(=O)O)CC4)cc3)o2)cc1
InChIInChI=1S/C23H21N5O5/c24-13-14-1-5-17(6-2-14)26-23-28-27-21(33-23)20(29)25-16-7-11-19(12-8-16)32-18-9-3-15(4-10-18)22(30)31/h1-2,5-8,11-12,15,18H,3-4,9-10H2,(H,25,29)(H,26,28)(H,30,31)
InChIKeyJHRORTAKYLJYMU-UHFFFAOYSA-N
XLogP3.96
TPSA150.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[4-[[5-(4-cyanoanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[4-[[5-[3-(difluoromethoxy)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid
CID 23652485
5-(3-chloro-4-cyanoanilino)-N-(4-cyclohexyloxyphenyl)-1,3,4-oxadiazole-2-carboxamide
CID 68632889
(2S)-2-[4-[4-[[5-(4-cyanoanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]propanoic acid
CID 68681989
4-[[5-[[5-(4-tert-butylanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 58230961
methyl 4-[4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylate
CID 68682439
methyl 4-[[5-[[5-(4-methoxyanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 71031019
4-[[5-[[5-(2,3-dichloroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 58231073
ethyl 4-[3-fluoro-4-[[5-(4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylate
CID 59179732
4-[4-[[5-(cyclohexylamino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-fluorophenoxy]cyclohexane-1-carboxylic acid
CID 46701326
4-[4-[(2-methoxy-2-oxoacetyl)amino]phenoxy]cyclohexane-1-carboxylic acid
CID 69371257
N-(4-cyanophenyl)-5-phenyl-1,3,4-oxadiazole-2-carboxamide
CID 110391027
2-[4-[4-[[5-(3-cyanoanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid
CID 68684028

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-(4-cyanoanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-[[5-(4-cyanoanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid (CID 23652427) is 4-[4-[[5-(4-cyanoanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[[5-(4-cyanoanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-[[5-(4-cyanoanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid is N#Cc1ccc(Nc2nnc(C(=O)Nc3ccc(OC4CCC(C(=O)O)CC4)cc3)o2)cc1.
What is the InChIKey of 4-[4-[[5-(4-cyanoanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid?
The InChIKey is JHRORTAKYLJYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O5/c24-13-14-1-5-17(6-2-14)26-23-28-27-21(33-23)20(29)25-16-7-11-19(12-8-16)32-18-9-3-15(4-10-18)22(30)31/h1-2,5-8,11-12,15,18H,3-4,9-10H2,(H,25,29)(H,26,28)(H,30,31).
What are the key properties of 4-[4-[[5-(4-cyanoanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid?
4-[4-[[5-(4-cyanoanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 447.45 g/mol, XLogP of 3.96, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-(4-cyanoanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 23652427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).