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

C22H25N5O3S — CID 167118418

IUPACN-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(3S)-3-methoxypiperidin-1-yl]quinoline-4-carboxamide
SMILESCO[C@H]1CCCN(c2ccc3nccc(C(=O)NCC(=O)N4CSC[C@H]4C#N)c3c2)C1
InChIInChI=1S/C22H25N5O3S/c1-30-17-3-2-8-26(12-17)15-4-5-20-19(9-15)18(6-7-24-20)22(29)25-11-21(28)27-14-31-13-16(27)10-23/h4-7,9,16-17H,2-3,8,11-14H2,1H3,(H,25,29)/t16-,17+/m1/s1
InChIKeyDEKKFTKROMHZAE-SJORKVTESA-N
MW439.54 g/mol
LogP2.00
Rot. Bonds5

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

N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(3S)-3-methoxypiperidin-1-yl]quinoline-4-carboxamide (PubChem CID 167118418) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(3S)-3-methoxypiperidin-1-yl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(3S)-3-methoxypiperidin-1-yl]quinoline-4-carboxamide
PubChem CID167118418
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC NameN-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(3S)-3-methoxypiperidin-1-yl]quinoline-4-carboxamide
SMILESCO[C@H]1CCCN(c2ccc3nccc(C(=O)NCC(=O)N4CSC[C@H]4C#N)c3c2)C1
InChIInChI=1S/C22H25N5O3S/c1-30-17-3-2-8-26(12-17)15-4-5-20-19(9-15)18(6-7-24-20)22(29)25-11-21(28)27-14-31-13-16(27)10-23/h4-7,9,16-17H,2-3,8,11-14H2,1H3,(H,25,29)/t16-,17+/m1/s1
InChIKeyDEKKFTKROMHZAE-SJORKVTESA-N
XLogP2.00
TPSA98.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(3R)-3-methoxypyrrolidin-1-yl]quinoline-4-carboxamide
CID 164533094
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-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
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
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-(4-methylphenyl)azetidin-1-yl]quinoline-4-carboxamide
CID 164532698
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-(1-methoxyethyl)quinoline-4-carboxamide
CID 176889900
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-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[3-(2,2,2-trifluoroethyl)azetidin-1-yl]quinoline-4-carboxamide
CID 167118481
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(3-cyclopropyl-3-fluoroazetidin-1-yl)quinoline-4-carboxamide
CID 164532674

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(3S)-3-methoxypiperidin-1-yl]quinoline-4-carboxamide?
The IUPAC name of N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(3S)-3-methoxypiperidin-1-yl]quinoline-4-carboxamide (CID 167118418) is N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(3S)-3-methoxypiperidin-1-yl]quinoline-4-carboxamide.
What is the SMILES notation for N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(3S)-3-methoxypiperidin-1-yl]quinoline-4-carboxamide?
The canonical SMILES for N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(3S)-3-methoxypiperidin-1-yl]quinoline-4-carboxamide is CO[C@H]1CCCN(c2ccc3nccc(C(=O)NCC(=O)N4CSC[C@H]4C#N)c3c2)C1.
What is the InChIKey of N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(3S)-3-methoxypiperidin-1-yl]quinoline-4-carboxamide?
The InChIKey is DEKKFTKROMHZAE-SJORKVTESA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-30-17-3-2-8-26(12-17)15-4-5-20-19(9-15)18(6-7-24-20)22(29)25-11-21(28)27-14-31-13-16(27)10-23/h4-7,9,16-17H,2-3,8,11-14H2,1H3,(H,25,29)/t16-,17+/m1/s1.
What are the key properties of N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(3S)-3-methoxypiperidin-1-yl]quinoline-4-carboxamide?
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(3S)-3-methoxypiperidin-1-yl]quinoline-4-carboxamide has a molecular weight of 439.54 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-[(3S)-3-methoxypiperidin-1-yl]quinoline-4-carboxamide is sourced from PubChem (CID 167118418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).