5-(3-chloro-4-cyanoanilino)-N-(4-cyclohexyloxyphenyl)-1,3,4-oxadiazole-2-carboxamide

C22H20ClN5O3 — CID 68632889

IUPAC5-(3-chloro-4-cyanoanilino)-N-(4-cyclohexyloxyphenyl)-1,3,4-oxadiazole-2-carboxamide
SMILESN#Cc1ccc(Nc2nnc(C(=O)Nc3ccc(OC4CCCCC4)cc3)o2)cc1Cl
InChIInChI=1S/C22H20ClN5O3/c23-19-12-16(7-6-14(19)13-24)26-22-28-27-21(31-22)20(29)25-15-8-10-18(11-9-15)30-17-4-2-1-3-5-17/h6-12,17H,1-5H2,(H,25,29)(H,26,28)
InChIKeyIYKILNIEFUYYFQ-UHFFFAOYSA-N
MW437.89 g/mol
LogP5.30
Rot. Bonds6

About 5-(3-chloro-4-cyanoanilino)-N-(4-cyclohexyloxyphenyl)-1,3,4-oxadiazole-2-carboxamide

5-(3-chloro-4-cyanoanilino)-N-(4-cyclohexyloxyphenyl)-1,3,4-oxadiazole-2-carboxamide (PubChem CID 68632889) has the molecular formula C22H20ClN5O3 and a molecular weight of 437.89 g/mol. Its IUPAC name is 5-(3-chloro-4-cyanoanilino)-N-(4-cyclohexyloxyphenyl)-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name5-(3-chloro-4-cyanoanilino)-N-(4-cyclohexyloxyphenyl)-1,3,4-oxadiazole-2-carboxamide
PubChem CID68632889
Molecular FormulaC22H20ClN5O3
Molecular Weight437.89 g/mol
Exact Mass437.13
IUPAC Name5-(3-chloro-4-cyanoanilino)-N-(4-cyclohexyloxyphenyl)-1,3,4-oxadiazole-2-carboxamide
SMILESN#Cc1ccc(Nc2nnc(C(=O)Nc3ccc(OC4CCCCC4)cc3)o2)cc1Cl
InChIInChI=1S/C22H20ClN5O3/c23-19-12-16(7-6-14(19)13-24)26-22-28-27-21(31-22)20(29)25-15-8-10-18(11-9-15)30-17-4-2-1-3-5-17/h6-12,17H,1-5H2,(H,25,29)(H,26,28)
InChIKeyIYKILNIEFUYYFQ-UHFFFAOYSA-N
XLogP5.30
TPSA113.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.89
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-cyanoanilino)-N-(4-cyclohexyloxyphenyl)-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of 5-(3-chloro-4-cyanoanilino)-N-(4-cyclohexyloxyphenyl)-1,3,4-oxadiazole-2-carboxamide (CID 68632889) is 5-(3-chloro-4-cyanoanilino)-N-(4-cyclohexyloxyphenyl)-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for 5-(3-chloro-4-cyanoanilino)-N-(4-cyclohexyloxyphenyl)-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for 5-(3-chloro-4-cyanoanilino)-N-(4-cyclohexyloxyphenyl)-1,3,4-oxadiazole-2-carboxamide is N#Cc1ccc(Nc2nnc(C(=O)Nc3ccc(OC4CCCCC4)cc3)o2)cc1Cl.
What is the InChIKey of 5-(3-chloro-4-cyanoanilino)-N-(4-cyclohexyloxyphenyl)-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is IYKILNIEFUYYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O3/c23-19-12-16(7-6-14(19)13-24)26-22-28-27-21(31-22)20(29)25-15-8-10-18(11-9-15)30-17-4-2-1-3-5-17/h6-12,17H,1-5H2,(H,25,29)(H,26,28).
What are the key properties of 5-(3-chloro-4-cyanoanilino)-N-(4-cyclohexyloxyphenyl)-1,3,4-oxadiazole-2-carboxamide?
5-(3-chloro-4-cyanoanilino)-N-(4-cyclohexyloxyphenyl)-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 437.89 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-cyanoanilino)-N-(4-cyclohexyloxyphenyl)-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 68632889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).