N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[3-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]quinoline-4-carboxamide

C22H25N5O4S2 — CID 169283971

IUPACN-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[3-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]quinoline-4-carboxamide
SMILESCC1(CS(C)(=O)=O)CN(c2ccc3nccc(C(=O)NCC(=O)N4CSCC4C#N)c3c2)C1
InChIInChI=1S/C22H25N5O4S2/c1-22(13-33(2,30)31)11-26(12-22)15-3-4-19-18(7-15)17(5-6-24-19)21(29)25-9-20(28)27-14-32-10-16(27)8-23/h3-7,16H,9-14H2,1-2H3,(H,25,29)
InChIKeyFFMDEXFQVBUIPE-UHFFFAOYSA-N
MW487.61 g/mol
LogP1.26
Rot. Bonds6

About N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[3-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]quinoline-4-carboxamide

N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[3-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]quinoline-4-carboxamide (PubChem CID 169283971) has the molecular formula C22H25N5O4S2 and a molecular weight of 487.61 g/mol. Its IUPAC name is N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[3-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[3-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]quinoline-4-carboxamide
PubChem CID169283971
Molecular FormulaC22H25N5O4S2
Molecular Weight487.61 g/mol
Exact Mass487.13
IUPAC NameN-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[3-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]quinoline-4-carboxamide
SMILESCC1(CS(C)(=O)=O)CN(c2ccc3nccc(C(=O)NCC(=O)N4CSCC4C#N)c3c2)C1
InChIInChI=1S/C22H25N5O4S2/c1-22(13-33(2,30)31)11-26(12-22)15-3-4-19-18(7-15)17(5-6-24-19)21(29)25-9-20(28)27-14-32-10-16(27)8-23/h3-7,16H,9-14H2,1-2H3,(H,25,29)
InChIKeyFFMDEXFQVBUIPE-UHFFFAOYSA-N
XLogP1.26
TPSA123.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(3-ethyl-3-methylazetidin-1-yl)quinoline-4-carboxamide
CID 167118551
N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[3-(2,2-difluoroethyl)-3-methylazetidin-1-yl]quinoline-4-carboxamide
CID 167118492
6-(5-azaspiro[2.3]hexan-5-yl)-N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]quinoline-4-carboxamide
CID 167118519
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]quinoline-4-carboxamide
CID 164533044
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(4,4-dimethylpiperidin-1-yl)quinoline-4-carboxamide
CID 164532771
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-(3-fluoro-3-methylpyrrolidin-1-yl)quinoline-4-carboxamide
CID 164532876
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(3-cyclopropyl-3-fluoroazetidin-1-yl)quinoline-4-carboxamide
CID 164532674
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-(5,5-difluoro-2-azaspiro[3.4]octan-2-yl)quinoline-4-carboxamide
CID 167118552
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-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[3-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]quinoline-4-carboxamide?
The IUPAC name of N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[3-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]quinoline-4-carboxamide (CID 169283971) is N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[3-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]quinoline-4-carboxamide.
What is the SMILES notation for N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[3-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]quinoline-4-carboxamide?
The canonical SMILES for N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[3-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]quinoline-4-carboxamide is CC1(CS(C)(=O)=O)CN(c2ccc3nccc(C(=O)NCC(=O)N4CSCC4C#N)c3c2)C1.
What is the InChIKey of N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[3-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]quinoline-4-carboxamide?
The InChIKey is FFMDEXFQVBUIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S2/c1-22(13-33(2,30)31)11-26(12-22)15-3-4-19-18(7-15)17(5-6-24-19)21(29)25-9-20(28)27-14-32-10-16(27)8-23/h3-7,16H,9-14H2,1-2H3,(H,25,29).
What are the key properties of N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[3-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]quinoline-4-carboxamide?
N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[3-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]quinoline-4-carboxamide has a molecular weight of 487.61 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[3-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]quinoline-4-carboxamide is sourced from PubChem (CID 169283971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).