N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(3-cyclopropyl-3-fluoroazetidin-1-yl)quinoline-4-carboxamide

C22H22FN5O2S — CID 164532674

IUPACN-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(3-cyclopropyl-3-fluoroazetidin-1-yl)quinoline-4-carboxamide
SMILESN#C[C@@H]1CSCN1C(=O)CNC(=O)c1ccnc2ccc(N3CC(F)(C4CC4)C3)cc12
InChIInChI=1S/C22H22FN5O2S/c23-22(14-1-2-14)11-27(12-22)15-3-4-19-18(7-15)17(5-6-25-19)21(30)26-9-20(29)28-13-31-10-16(28)8-24/h3-7,14,16H,1-2,9-13H2,(H,26,30)/t16-/m1/s1
InChIKeyNAUIGRGGFQAIPT-MRXNPFEDSA-N
MW439.52 g/mol
LogP2.33
Rot. Bonds5

About N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(3-cyclopropyl-3-fluoroazetidin-1-yl)quinoline-4-carboxamide

N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(3-cyclopropyl-3-fluoroazetidin-1-yl)quinoline-4-carboxamide (PubChem CID 164532674) has the molecular formula C22H22FN5O2S and a molecular weight of 439.52 g/mol. Its IUPAC name is N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(3-cyclopropyl-3-fluoroazetidin-1-yl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(3-cyclopropyl-3-fluoroazetidin-1-yl)quinoline-4-carboxamide
PubChem CID164532674
Molecular FormulaC22H22FN5O2S
Molecular Weight439.52 g/mol
Exact Mass439.15
IUPAC NameN-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(3-cyclopropyl-3-fluoroazetidin-1-yl)quinoline-4-carboxamide
SMILESN#C[C@@H]1CSCN1C(=O)CNC(=O)c1ccnc2ccc(N3CC(F)(C4CC4)C3)cc12
InChIInChI=1S/C22H22FN5O2S/c23-22(14-1-2-14)11-27(12-22)15-3-4-19-18(7-15)17(5-6-25-19)21(30)26-9-20(29)28-13-31-10-16(28)8-24/h3-7,14,16H,1-2,9-13H2,(H,26,30)/t16-/m1/s1
InChIKeyNAUIGRGGFQAIPT-MRXNPFEDSA-N
XLogP2.33
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(5-azaspiro[2.3]hexan-5-yl)-N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]quinoline-4-carboxamide
CID 167118519
N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(5,5-difluoro-2-azaspiro[3.4]octan-2-yl)quinoline-4-carboxamide
CID 167118552
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(5,8-dioxa-2-azaspiro[3.4]octan-2-yl)quinoline-4-carboxamide
CID 164533107
N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(3-ethyl-3-methylazetidin-1-yl)quinoline-4-carboxamide
CID 167118551
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)quinoline-4-carboxamide
CID 164533168
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(3-fluoro-3-methylpyrrolidin-1-yl)quinoline-4-carboxamide
CID 164532876
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(4,4-dimethylpiperidin-1-yl)quinoline-4-carboxamide
CID 164532771
N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[3-(2,2-difluoroethyl)-3-methylazetidin-1-yl]quinoline-4-carboxamide
CID 167118492
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]quinoline-4-carboxamide
CID 164533044
N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[3-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]quinoline-4-carboxamide
CID 169283971
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-morpholin-4-ylquinoline-4-carboxamide
CID 164532637
N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)quinoline-4-carboxamide
CID 167118353

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(3-cyclopropyl-3-fluoroazetidin-1-yl)quinoline-4-carboxamide?
The IUPAC name of N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(3-cyclopropyl-3-fluoroazetidin-1-yl)quinoline-4-carboxamide (CID 164532674) is N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(3-cyclopropyl-3-fluoroazetidin-1-yl)quinoline-4-carboxamide.
What is the SMILES notation for N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(3-cyclopropyl-3-fluoroazetidin-1-yl)quinoline-4-carboxamide?
The canonical SMILES for N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(3-cyclopropyl-3-fluoroazetidin-1-yl)quinoline-4-carboxamide is N#C[C@@H]1CSCN1C(=O)CNC(=O)c1ccnc2ccc(N3CC(F)(C4CC4)C3)cc12.
What is the InChIKey of N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(3-cyclopropyl-3-fluoroazetidin-1-yl)quinoline-4-carboxamide?
The InChIKey is NAUIGRGGFQAIPT-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H22FN5O2S/c23-22(14-1-2-14)11-27(12-22)15-3-4-19-18(7-15)17(5-6-25-19)21(30)26-9-20(29)28-13-31-10-16(28)8-24/h3-7,14,16H,1-2,9-13H2,(H,26,30)/t16-/m1/s1.
What are the key properties of N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(3-cyclopropyl-3-fluoroazetidin-1-yl)quinoline-4-carboxamide?
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(3-cyclopropyl-3-fluoroazetidin-1-yl)quinoline-4-carboxamide has a molecular weight of 439.52 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(3-cyclopropyl-3-fluoroazetidin-1-yl)quinoline-4-carboxamide is sourced from PubChem (CID 164532674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).