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

C22H24FN5O2S — CID 164532891

IUPACN-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(4-fluoro-1-methylpiperidin-4-yl)quinoline-4-carboxamide
SMILESCN1CCC(F)(c2ccc3nccc(C(=O)NCC(=O)N4CSC[C@H]4C#N)c3c2)CC1
InChIInChI=1S/C22H24FN5O2S/c1-27-8-5-22(23,6-9-27)15-2-3-19-18(10-15)17(4-7-25-19)21(30)26-12-20(29)28-14-31-13-16(28)11-24/h2-4,7,10,16H,5-6,8-9,12-14H2,1H3,(H,26,30)/t16-/m1/s1
InChIKeyVSTTXEUWCIVHFJ-MRXNPFEDSA-N
MW441.53 g/mol
LogP2.28
Rot. Bonds4

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

N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(4-fluoro-1-methylpiperidin-4-yl)quinoline-4-carboxamide (PubChem CID 164532891) has the molecular formula C22H24FN5O2S and a molecular weight of 441.53 g/mol. Its IUPAC name is N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(4-fluoro-1-methylpiperidin-4-yl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(4-fluoro-1-methylpiperidin-4-yl)quinoline-4-carboxamide
PubChem CID164532891
Molecular FormulaC22H24FN5O2S
Molecular Weight441.53 g/mol
Exact Mass441.16
IUPAC NameN-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(4-fluoro-1-methylpiperidin-4-yl)quinoline-4-carboxamide
SMILESCN1CCC(F)(c2ccc3nccc(C(=O)NCC(=O)N4CSC[C@H]4C#N)c3c2)CC1
InChIInChI=1S/C22H24FN5O2S/c1-27-8-5-22(23,6-9-27)15-2-3-19-18(10-15)17(4-7-25-19)21(30)26-12-20(29)28-14-31-13-16(28)11-24/h2-4,7,10,16H,5-6,8-9,12-14H2,1H3,(H,26,30)/t16-/m1/s1
InChIKeyVSTTXEUWCIVHFJ-MRXNPFEDSA-N
XLogP2.28
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(4-fluoro-1-methylpiperidin-4-yl)quinoline-4-carboxamide?
The IUPAC name of N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(4-fluoro-1-methylpiperidin-4-yl)quinoline-4-carboxamide (CID 164532891) is N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(4-fluoro-1-methylpiperidin-4-yl)quinoline-4-carboxamide.
What is the SMILES notation for N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(4-fluoro-1-methylpiperidin-4-yl)quinoline-4-carboxamide?
The canonical SMILES for N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(4-fluoro-1-methylpiperidin-4-yl)quinoline-4-carboxamide is CN1CCC(F)(c2ccc3nccc(C(=O)NCC(=O)N4CSC[C@H]4C#N)c3c2)CC1.
What is the InChIKey of N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(4-fluoro-1-methylpiperidin-4-yl)quinoline-4-carboxamide?
The InChIKey is VSTTXEUWCIVHFJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H24FN5O2S/c1-27-8-5-22(23,6-9-27)15-2-3-19-18(10-15)17(4-7-25-19)21(30)26-12-20(29)28-14-31-13-16(28)11-24/h2-4,7,10,16H,5-6,8-9,12-14H2,1H3,(H,26,30)/t16-/m1/s1.
What are the key properties of N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(4-fluoro-1-methylpiperidin-4-yl)quinoline-4-carboxamide?
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(4-fluoro-1-methylpiperidin-4-yl)quinoline-4-carboxamide has a molecular weight of 441.53 g/mol, XLogP of 2.28, 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-(4-fluoro-1-methylpiperidin-4-yl)quinoline-4-carboxamide is sourced from PubChem (CID 164532891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).