N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(5,5-difluoro-2-azaspiro[3.4]octan-2-yl)quinoline-4-carboxamide

C23H23F2N5O2S — CID 167118552

IUPACN-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(5,5-difluoro-2-azaspiro[3.4]octan-2-yl)quinoline-4-carboxamide
SMILESN#CC1CSCN1C(=O)CNC(=O)c1ccnc2ccc(N3CC4(CCCC4(F)F)C3)cc12
InChIInChI=1S/C23H23F2N5O2S/c24-23(25)6-1-5-22(23)12-29(13-22)15-2-3-19-18(8-15)17(4-7-27-19)21(32)28-10-20(31)30-14-33-11-16(30)9-26/h2-4,7-8,16H,1,5-6,10-14H2,(H,28,32)
InChIKeyJWGAOFWRRCISDL-UHFFFAOYSA-N
MW471.53 g/mol
LogP3.02
Rot. Bonds4

About N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(5,5-difluoro-2-azaspiro[3.4]octan-2-yl)quinoline-4-carboxamide

N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(5,5-difluoro-2-azaspiro[3.4]octan-2-yl)quinoline-4-carboxamide (PubChem CID 167118552) has the molecular formula C23H23F2N5O2S and a molecular weight of 471.53 g/mol. Its IUPAC name is N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(5,5-difluoro-2-azaspiro[3.4]octan-2-yl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(5,5-difluoro-2-azaspiro[3.4]octan-2-yl)quinoline-4-carboxamide
PubChem CID167118552
Molecular FormulaC23H23F2N5O2S
Molecular Weight471.53 g/mol
Exact Mass471.15
IUPAC NameN-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(5,5-difluoro-2-azaspiro[3.4]octan-2-yl)quinoline-4-carboxamide
SMILESN#CC1CSCN1C(=O)CNC(=O)c1ccnc2ccc(N3CC4(CCCC4(F)F)C3)cc12
InChIInChI=1S/C23H23F2N5O2S/c24-23(25)6-1-5-22(23)12-29(13-22)15-2-3-19-18(8-15)17(4-7-27-19)21(32)28-10-20(31)30-14-33-11-16(30)9-26/h2-4,7-8,16H,1,5-6,10-14H2,(H,28,32)
InChIKeyJWGAOFWRRCISDL-UHFFFAOYSA-N
XLogP3.02
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(5,5-difluoro-2-azaspiro[3.4]octan-2-yl)quinoline-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(5,5-difluoro-2-azaspiro[3.4]octan-2-yl)quinoline-4-carboxamide?
The IUPAC name of N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(5,5-difluoro-2-azaspiro[3.4]octan-2-yl)quinoline-4-carboxamide (CID 167118552) is N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(5,5-difluoro-2-azaspiro[3.4]octan-2-yl)quinoline-4-carboxamide.
What is the SMILES notation for N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(5,5-difluoro-2-azaspiro[3.4]octan-2-yl)quinoline-4-carboxamide?
The canonical SMILES for N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(5,5-difluoro-2-azaspiro[3.4]octan-2-yl)quinoline-4-carboxamide is N#CC1CSCN1C(=O)CNC(=O)c1ccnc2ccc(N3CC4(CCCC4(F)F)C3)cc12.
What is the InChIKey of N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(5,5-difluoro-2-azaspiro[3.4]octan-2-yl)quinoline-4-carboxamide?
The InChIKey is JWGAOFWRRCISDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N5O2S/c24-23(25)6-1-5-22(23)12-29(13-22)15-2-3-19-18(8-15)17(4-7-27-19)21(32)28-10-20(31)30-14-33-11-16(30)9-26/h2-4,7-8,16H,1,5-6,10-14H2,(H,28,32).
What are the key properties of N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(5,5-difluoro-2-azaspiro[3.4]octan-2-yl)quinoline-4-carboxamide?
N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(5,5-difluoro-2-azaspiro[3.4]octan-2-yl)quinoline-4-carboxamide has a molecular weight of 471.53 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(5,5-difluoro-2-azaspiro[3.4]octan-2-yl)quinoline-4-carboxamide is sourced from PubChem (CID 167118552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).