N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[3-(2,2-difluoroethyl)-3-methylazetidin-1-yl]quinoline-4-carboxamide

C22H23F2N5O2S — CID 167118492

IUPACN-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[3-(2,2-difluoroethyl)-3-methylazetidin-1-yl]quinoline-4-carboxamide
SMILESCC1(CC(F)F)CN(c2ccc3nccc(C(=O)NCC(=O)N4CSCC4C#N)c3c2)C1
InChIInChI=1S/C22H23F2N5O2S/c1-22(7-19(23)24)11-28(12-22)14-2-3-18-17(6-14)16(4-5-26-18)21(31)27-9-20(30)29-13-32-10-15(29)8-25/h2-6,15,19H,7,9-13H2,1H3,(H,27,31)
InChIKeyHIEZCODBJOKGHX-UHFFFAOYSA-N
MW459.52 g/mol
LogP2.87
Rot. Bonds6

About N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[3-(2,2-difluoroethyl)-3-methylazetidin-1-yl]quinoline-4-carboxamide

N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[3-(2,2-difluoroethyl)-3-methylazetidin-1-yl]quinoline-4-carboxamide (PubChem CID 167118492) has the molecular formula C22H23F2N5O2S and a molecular weight of 459.52 g/mol. Its IUPAC name is N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[3-(2,2-difluoroethyl)-3-methylazetidin-1-yl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[3-(2,2-difluoroethyl)-3-methylazetidin-1-yl]quinoline-4-carboxamide
PubChem CID167118492
Molecular FormulaC22H23F2N5O2S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC NameN-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[3-(2,2-difluoroethyl)-3-methylazetidin-1-yl]quinoline-4-carboxamide
SMILESCC1(CC(F)F)CN(c2ccc3nccc(C(=O)NCC(=O)N4CSCC4C#N)c3c2)C1
InChIInChI=1S/C22H23F2N5O2S/c1-22(7-19(23)24)11-28(12-22)14-2-3-18-17(6-14)16(4-5-26-18)21(31)27-9-20(30)29-13-32-10-15(29)8-25/h2-6,15,19H,7,9-13H2,1H3,(H,27,31)
InChIKeyHIEZCODBJOKGHX-UHFFFAOYSA-N
XLogP2.87
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[3-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]quinoline-4-carboxamide
CID 169283971
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-[(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-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]quinoline-4-carboxamide
CID 164533044
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(3-cyclopropyl-3-fluoroazetidin-1-yl)quinoline-4-carboxamide
CID 164532674
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-[(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-[(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-(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-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-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[3-(2,2-difluoroethyl)-3-methylazetidin-1-yl]quinoline-4-carboxamide?
The IUPAC name of 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) is N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[3-(2,2-difluoroethyl)-3-methylazetidin-1-yl]quinoline-4-carboxamide.
What is the SMILES notation for N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[3-(2,2-difluoroethyl)-3-methylazetidin-1-yl]quinoline-4-carboxamide?
The canonical SMILES for N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[3-(2,2-difluoroethyl)-3-methylazetidin-1-yl]quinoline-4-carboxamide is CC1(CC(F)F)CN(c2ccc3nccc(C(=O)NCC(=O)N4CSCC4C#N)c3c2)C1.
What is the InChIKey of N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[3-(2,2-difluoroethyl)-3-methylazetidin-1-yl]quinoline-4-carboxamide?
The InChIKey is HIEZCODBJOKGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O2S/c1-22(7-19(23)24)11-28(12-22)14-2-3-18-17(6-14)16(4-5-26-18)21(31)27-9-20(30)29-13-32-10-15(29)8-25/h2-6,15,19H,7,9-13H2,1H3,(H,27,31).
What are the key properties of N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[3-(2,2-difluoroethyl)-3-methylazetidin-1-yl]quinoline-4-carboxamide?
N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[3-(2,2-difluoroethyl)-3-methylazetidin-1-yl]quinoline-4-carboxamide has a molecular weight of 459.52 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[3-(2,2-difluoroethyl)-3-methylazetidin-1-yl]quinoline-4-carboxamide is sourced from PubChem (CID 167118492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).