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

C20H19F2N5O3S — CID 164532465

IUPACN-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(2,2-difluoromorpholin-4-yl)quinoline-4-carboxamide
SMILESN#C[C@@H]1CSCN1C(=O)CNC(=O)c1ccnc2ccc(N3CCOC(F)(F)C3)cc12
InChIInChI=1S/C20H19F2N5O3S/c21-20(22)11-26(5-6-30-20)13-1-2-17-16(7-13)15(3-4-24-17)19(29)25-9-18(28)27-12-31-10-14(27)8-23/h1-4,7,14H,5-6,9-12H2,(H,25,29)/t14-/m1/s1
InChIKeyFZHDUEXQNQEBQT-CQSZACIVSA-N
MW447.47 g/mol
LogP1.82
Rot. Bonds4

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

N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(2,2-difluoromorpholin-4-yl)quinoline-4-carboxamide (PubChem CID 164532465) has the molecular formula C20H19F2N5O3S and a molecular weight of 447.47 g/mol. Its IUPAC name is N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(2,2-difluoromorpholin-4-yl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(2,2-difluoromorpholin-4-yl)quinoline-4-carboxamide
PubChem CID164532465
Molecular FormulaC20H19F2N5O3S
Molecular Weight447.47 g/mol
Exact Mass447.12
IUPAC NameN-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(2,2-difluoromorpholin-4-yl)quinoline-4-carboxamide
SMILESN#C[C@@H]1CSCN1C(=O)CNC(=O)c1ccnc2ccc(N3CCOC(F)(F)C3)cc12
InChIInChI=1S/C20H19F2N5O3S/c21-20(22)11-26(5-6-30-20)13-1-2-17-16(7-13)15(3-4-24-17)19(29)25-9-18(28)27-12-31-10-14(27)8-23/h1-4,7,14H,5-6,9-12H2,(H,25,29)/t14-/m1/s1
InChIKeyFZHDUEXQNQEBQT-CQSZACIVSA-N
XLogP1.82
TPSA98.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(2,2-difluoromorpholin-4-yl)quinoline-4-carboxamide?
The IUPAC name of N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(2,2-difluoromorpholin-4-yl)quinoline-4-carboxamide (CID 164532465) is N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(2,2-difluoromorpholin-4-yl)quinoline-4-carboxamide.
What is the SMILES notation for N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(2,2-difluoromorpholin-4-yl)quinoline-4-carboxamide?
The canonical SMILES for N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(2,2-difluoromorpholin-4-yl)quinoline-4-carboxamide is N#C[C@@H]1CSCN1C(=O)CNC(=O)c1ccnc2ccc(N3CCOC(F)(F)C3)cc12.
What is the InChIKey of N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(2,2-difluoromorpholin-4-yl)quinoline-4-carboxamide?
The InChIKey is FZHDUEXQNQEBQT-CQSZACIVSA-N. The full InChI is InChI=1S/C20H19F2N5O3S/c21-20(22)11-26(5-6-30-20)13-1-2-17-16(7-13)15(3-4-24-17)19(29)25-9-18(28)27-12-31-10-14(27)8-23/h1-4,7,14H,5-6,9-12H2,(H,25,29)/t14-/m1/s1.
What are the key properties of N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(2,2-difluoromorpholin-4-yl)quinoline-4-carboxamide?
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(2,2-difluoromorpholin-4-yl)quinoline-4-carboxamide has a molecular weight of 447.47 g/mol, XLogP of 1.82, 4 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-(2,2-difluoromorpholin-4-yl)quinoline-4-carboxamide is sourced from PubChem (CID 164532465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).