N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(3,6-dihydro-2H-pyran-4-yl)quinoline-4-carboxamide

C21H20N4O3S — CID 170633372

IUPACN-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(3,6-dihydro-2H-pyran-4-yl)quinoline-4-carboxamide
SMILESN#C[C@@H]1CSCN1C(=O)CNC(=O)c1ccnc2ccc(C3=CCOCC3)cc12
InChIInChI=1S/C21H20N4O3S/c22-10-16-12-29-13-25(16)20(26)11-24-21(27)17-3-6-23-19-2-1-15(9-18(17)19)14-4-7-28-8-5-14/h1-4,6,9,16H,5,7-8,11-13H2,(H,24,27)/t16-/m1/s1
InChIKeyRYUWXTGMCDRMAB-MRXNPFEDSA-N
MW408.48 g/mol
LogP2.19
Rot. Bonds4

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

N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(3,6-dihydro-2H-pyran-4-yl)quinoline-4-carboxamide (PubChem CID 170633372) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(3,6-dihydro-2H-pyran-4-yl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(3,6-dihydro-2H-pyran-4-yl)quinoline-4-carboxamide
PubChem CID170633372
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC NameN-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(3,6-dihydro-2H-pyran-4-yl)quinoline-4-carboxamide
SMILESN#C[C@@H]1CSCN1C(=O)CNC(=O)c1ccnc2ccc(C3=CCOCC3)cc12
InChIInChI=1S/C21H20N4O3S/c22-10-16-12-29-13-25(16)20(26)11-24-21(27)17-3-6-23-19-2-1-15(9-18(17)19)14-4-7-28-8-5-14/h1-4,6,9,16H,5,7-8,11-13H2,(H,24,27)/t16-/m1/s1
InChIKeyRYUWXTGMCDRMAB-MRXNPFEDSA-N
XLogP2.19
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-(2-propan-2-ylpyrazol-3-yl)quinoline-4-carboxamide
CID 167118530
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(morpholin-4-ylmethyl)quinoline-4-carboxamide
CID 170633423
N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(4-hydroxyoxan-4-yl)quinoline-4-carboxamide
CID 175960402
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(2-methyl-3-pyridinyl)quinoline-4-carboxamide
CID 164533009
N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[4-(3-methoxypropoxy)phenyl]quinoline-4-carboxamide
CID 175960381
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[6-(difluoromethyl)-3-pyridinyl]quinoline-4-carboxamide
CID 164533191
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-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(2R,3S)-2,3-dimethylmorpholin-4-yl]quinoline-4-carboxamide
CID 164532534
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(3-oxa-9-azaspiro[5.5]undecan-9-yl)quinoline-4-carboxamide
CID 164533090
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-(3,6-dihydro-2H-pyran-4-yl)quinoline-4-carboxamide?
The IUPAC name of N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(3,6-dihydro-2H-pyran-4-yl)quinoline-4-carboxamide (CID 170633372) is N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(3,6-dihydro-2H-pyran-4-yl)quinoline-4-carboxamide.
What is the SMILES notation for N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(3,6-dihydro-2H-pyran-4-yl)quinoline-4-carboxamide?
The canonical SMILES for N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(3,6-dihydro-2H-pyran-4-yl)quinoline-4-carboxamide is N#C[C@@H]1CSCN1C(=O)CNC(=O)c1ccnc2ccc(C3=CCOCC3)cc12.
What is the InChIKey of N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(3,6-dihydro-2H-pyran-4-yl)quinoline-4-carboxamide?
The InChIKey is RYUWXTGMCDRMAB-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H20N4O3S/c22-10-16-12-29-13-25(16)20(26)11-24-21(27)17-3-6-23-19-2-1-15(9-18(17)19)14-4-7-28-8-5-14/h1-4,6,9,16H,5,7-8,11-13H2,(H,24,27)/t16-/m1/s1.
What are the key properties of N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(3,6-dihydro-2H-pyran-4-yl)quinoline-4-carboxamide?
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(3,6-dihydro-2H-pyran-4-yl)quinoline-4-carboxamide has a molecular weight of 408.48 g/mol, XLogP of 2.19, 4 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-(3,6-dihydro-2H-pyran-4-yl)quinoline-4-carboxamide is sourced from PubChem (CID 170633372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).