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

C26H25N5O2S — CID 164532698

IUPACN-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[3-(4-methylphenyl)azetidin-1-yl]quinoline-4-carboxamide
SMILESCc1ccc(C2CN(c3ccc4nccc(C(=O)NCC(=O)N5CSC[C@H]5C#N)c4c3)C2)cc1
InChIInChI=1S/C26H25N5O2S/c1-17-2-4-18(5-3-17)19-13-30(14-19)20-6-7-24-23(10-20)22(8-9-28-24)26(33)29-12-25(32)31-16-34-15-21(31)11-27/h2-10,19,21H,12-16H2,1H3,(H,29,33)/t21-/m1/s1
InChIKeyHAEUDXOACFKIBU-OAQYLSRUSA-N
MW471.59 g/mol
LogP3.30
Rot. Bonds5

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

N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[3-(4-methylphenyl)azetidin-1-yl]quinoline-4-carboxamide (PubChem CID 164532698) has the molecular formula C26H25N5O2S and a molecular weight of 471.59 g/mol. Its IUPAC name is N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[3-(4-methylphenyl)azetidin-1-yl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[3-(4-methylphenyl)azetidin-1-yl]quinoline-4-carboxamide
PubChem CID164532698
Molecular FormulaC26H25N5O2S
Molecular Weight471.59 g/mol
Exact Mass471.17
IUPAC NameN-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[3-(4-methylphenyl)azetidin-1-yl]quinoline-4-carboxamide
SMILESCc1ccc(C2CN(c3ccc4nccc(C(=O)NCC(=O)N5CSC[C@H]5C#N)c4c3)C2)cc1
InChIInChI=1S/C26H25N5O2S/c1-17-2-4-18(5-3-17)19-13-30(14-19)20-6-7-24-23(10-20)22(8-9-28-24)26(33)29-12-25(32)31-16-34-15-21(31)11-27/h2-10,19,21H,12-16H2,1H3,(H,29,33)/t21-/m1/s1
InChIKeyHAEUDXOACFKIBU-OAQYLSRUSA-N
XLogP3.30
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 53.30
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-(3-methylphenyl)azetidin-1-yl]quinoline-4-carboxamide
CID 164533038
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-(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-(4,4-dimethylpiperidin-1-yl)quinoline-4-carboxamide
CID 164532771
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-morpholin-4-ylquinoline-4-carboxamide
CID 164532637
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-[(3R)-3-methoxypyrrolidin-1-yl]quinoline-4-carboxamide
CID 164533094
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-[(3S)-3-methoxypiperidin-1-yl]quinoline-4-carboxamide
CID 167118418
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[3-(4-methylphenyl)azetidin-1-yl]quinoline-4-carboxamide?
The IUPAC name of N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[3-(4-methylphenyl)azetidin-1-yl]quinoline-4-carboxamide (CID 164532698) is N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[3-(4-methylphenyl)azetidin-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-(4-methylphenyl)azetidin-1-yl]quinoline-4-carboxamide?
The canonical SMILES for N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[3-(4-methylphenyl)azetidin-1-yl]quinoline-4-carboxamide is Cc1ccc(C2CN(c3ccc4nccc(C(=O)NCC(=O)N5CSC[C@H]5C#N)c4c3)C2)cc1.
What is the InChIKey of N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[3-(4-methylphenyl)azetidin-1-yl]quinoline-4-carboxamide?
The InChIKey is HAEUDXOACFKIBU-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H25N5O2S/c1-17-2-4-18(5-3-17)19-13-30(14-19)20-6-7-24-23(10-20)22(8-9-28-24)26(33)29-12-25(32)31-16-34-15-21(31)11-27/h2-10,19,21H,12-16H2,1H3,(H,29,33)/t21-/m1/s1.
What are the key properties of N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[3-(4-methylphenyl)azetidin-1-yl]quinoline-4-carboxamide?
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[3-(4-methylphenyl)azetidin-1-yl]quinoline-4-carboxamide has a molecular weight of 471.59 g/mol, XLogP of 3.30, 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-(4-methylphenyl)azetidin-1-yl]quinoline-4-carboxamide is sourced from PubChem (CID 164532698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).