4-(4-cyanoanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide

C22H17N5O2 — CID 44529519

IUPAC4-(4-cyanoanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide
SMILESCc1noc(C)c1-c1ccc2c(Nc3ccc(C#N)cc3)c(C(N)=O)cnc2c1
InChIInChI=1S/C22H17N5O2/c1-12-20(13(2)29-27-12)15-5-8-17-19(9-15)25-11-18(22(24)28)21(17)26-16-6-3-14(10-23)4-7-16/h3-9,11H,1-2H3,(H2,24,28)(H,25,26)
InChIKeyCYKCDXBUONEHIT-UHFFFAOYSA-N
MW383.41 g/mol
LogP4.22
Rot. Bonds4

About 4-(4-cyanoanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide

4-(4-cyanoanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide (PubChem CID 44529519) has the molecular formula C22H17N5O2 and a molecular weight of 383.41 g/mol. Its IUPAC name is 4-(4-cyanoanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide.

Molecular Properties

Compound Name4-(4-cyanoanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide
PubChem CID44529519
Molecular FormulaC22H17N5O2
Molecular Weight383.41 g/mol
Exact Mass383.14
IUPAC Name4-(4-cyanoanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide
SMILESCc1noc(C)c1-c1ccc2c(Nc3ccc(C#N)cc3)c(C(N)=O)cnc2c1
InChIInChI=1S/C22H17N5O2/c1-12-20(13(2)29-27-12)15-5-8-17-19(9-15)25-11-18(22(24)28)21(17)26-16-6-3-14(10-23)4-7-16/h3-9,11H,1-2H3,(H2,24,28)(H,25,26)
InChIKeyCYKCDXBUONEHIT-UHFFFAOYSA-N
XLogP4.22
TPSA117.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanoanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide?
The IUPAC name of 4-(4-cyanoanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide (CID 44529519) is 4-(4-cyanoanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide.
What is the SMILES notation for 4-(4-cyanoanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide?
The canonical SMILES for 4-(4-cyanoanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide is Cc1noc(C)c1-c1ccc2c(Nc3ccc(C#N)cc3)c(C(N)=O)cnc2c1.
What is the InChIKey of 4-(4-cyanoanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide?
The InChIKey is CYKCDXBUONEHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O2/c1-12-20(13(2)29-27-12)15-5-8-17-19(9-15)25-11-18(22(24)28)21(17)26-16-6-3-14(10-23)4-7-16/h3-9,11H,1-2H3,(H2,24,28)(H,25,26).
What are the key properties of 4-(4-cyanoanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide?
4-(4-cyanoanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide has a molecular weight of 383.41 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanoanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide is sourced from PubChem (CID 44529519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).