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

C23H25F2N5O2S — CID 164532463

IUPACN-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(4,4-difluoro-3,3-dimethylpiperidin-1-yl)quinoline-4-carboxamide
SMILESCC1(C)CN(c2ccc3nccc(C(=O)NCC(=O)N4CSC[C@H]4C#N)c3c2)CCC1(F)F
InChIInChI=1S/C23H25F2N5O2S/c1-22(2)13-29(8-6-23(22,24)25)15-3-4-19-18(9-15)17(5-7-27-19)21(32)28-11-20(31)30-14-33-12-16(30)10-26/h3-5,7,9,16H,6,8,11-14H2,1-2H3,(H,28,32)/t16-/m1/s1
InChIKeyIFPDOIWCKGVNKE-MRXNPFEDSA-N
MW473.55 g/mol
LogP3.26
Rot. Bonds4

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

N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(4,4-difluoro-3,3-dimethylpiperidin-1-yl)quinoline-4-carboxamide (PubChem CID 164532463) has the molecular formula C23H25F2N5O2S and a molecular weight of 473.55 g/mol. Its IUPAC name is N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(4,4-difluoro-3,3-dimethylpiperidin-1-yl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(4,4-difluoro-3,3-dimethylpiperidin-1-yl)quinoline-4-carboxamide
PubChem CID164532463
Molecular FormulaC23H25F2N5O2S
Molecular Weight473.55 g/mol
Exact Mass473.17
IUPAC NameN-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(4,4-difluoro-3,3-dimethylpiperidin-1-yl)quinoline-4-carboxamide
SMILESCC1(C)CN(c2ccc3nccc(C(=O)NCC(=O)N4CSC[C@H]4C#N)c3c2)CCC1(F)F
InChIInChI=1S/C23H25F2N5O2S/c1-22(2)13-29(8-6-23(22,24)25)15-3-4-19-18(9-15)17(5-7-27-19)21(32)28-11-20(31)30-14-33-12-16(30)10-26/h3-5,7,9,16H,6,8,11-14H2,1-2H3,(H,28,32)/t16-/m1/s1
InChIKeyIFPDOIWCKGVNKE-MRXNPFEDSA-N
XLogP3.26
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 53.26
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-(4,4-difluoro-3,3-dimethylpiperidin-1-yl)quinoline-4-carboxamide?
The IUPAC name of N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(4,4-difluoro-3,3-dimethylpiperidin-1-yl)quinoline-4-carboxamide (CID 164532463) is N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(4,4-difluoro-3,3-dimethylpiperidin-1-yl)quinoline-4-carboxamide.
What is the SMILES notation for N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(4,4-difluoro-3,3-dimethylpiperidin-1-yl)quinoline-4-carboxamide?
The canonical SMILES for N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(4,4-difluoro-3,3-dimethylpiperidin-1-yl)quinoline-4-carboxamide is CC1(C)CN(c2ccc3nccc(C(=O)NCC(=O)N4CSC[C@H]4C#N)c3c2)CCC1(F)F.
What is the InChIKey of N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(4,4-difluoro-3,3-dimethylpiperidin-1-yl)quinoline-4-carboxamide?
The InChIKey is IFPDOIWCKGVNKE-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H25F2N5O2S/c1-22(2)13-29(8-6-23(22,24)25)15-3-4-19-18(9-15)17(5-7-27-19)21(32)28-11-20(31)30-14-33-12-16(30)10-26/h3-5,7,9,16H,6,8,11-14H2,1-2H3,(H,28,32)/t16-/m1/s1.
What are the key properties of N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(4,4-difluoro-3,3-dimethylpiperidin-1-yl)quinoline-4-carboxamide?
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(4,4-difluoro-3,3-dimethylpiperidin-1-yl)quinoline-4-carboxamide has a molecular weight of 473.55 g/mol, XLogP of 3.26, 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-(4,4-difluoro-3,3-dimethylpiperidin-1-yl)quinoline-4-carboxamide is sourced from PubChem (CID 164532463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).