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

C22H25N5O3S — CID 164532851

IUPACN-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(3S)-3-methyl-1,4-oxazepan-4-yl]quinoline-4-carboxamide
SMILESC[C@H]1COCCCN1c1ccc2nccc(C(=O)NCC(=O)N3CSC[C@H]3C#N)c2c1
InChIInChI=1S/C22H25N5O3S/c1-15-12-30-8-2-7-26(15)16-3-4-20-19(9-16)18(5-6-24-20)22(29)25-11-21(28)27-14-31-13-17(27)10-23/h3-6,9,15,17H,2,7-8,11-14H2,1H3,(H,25,29)/t15-,17+/m0/s1
InChIKeyXQOXYCGIRRYPIG-DOTOQJQBSA-N
MW439.54 g/mol
LogP2.00
Rot. Bonds4

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

N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(3S)-3-methyl-1,4-oxazepan-4-yl]quinoline-4-carboxamide (PubChem CID 164532851) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(3S)-3-methyl-1,4-oxazepan-4-yl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(3S)-3-methyl-1,4-oxazepan-4-yl]quinoline-4-carboxamide
PubChem CID164532851
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC NameN-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(3S)-3-methyl-1,4-oxazepan-4-yl]quinoline-4-carboxamide
SMILESC[C@H]1COCCCN1c1ccc2nccc(C(=O)NCC(=O)N3CSC[C@H]3C#N)c2c1
InChIInChI=1S/C22H25N5O3S/c1-15-12-30-8-2-7-26(15)16-3-4-20-19(9-16)18(5-6-24-20)22(29)25-11-21(28)27-14-31-13-17(27)10-23/h3-6,9,15,17H,2,7-8,11-14H2,1H3,(H,25,29)/t15-,17+/m0/s1
InChIKeyXQOXYCGIRRYPIG-DOTOQJQBSA-N
XLogP2.00
TPSA98.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(3S)-3-methyl-1,4-oxazepan-4-yl]quinoline-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(3-methyl-1,4-oxazepan-4-yl)quinoline-4-carboxamide
CID 175477075
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(3S,5S)-3,5-dimethylmorpholin-4-yl]quinoline-4-carboxamide;molecular hydrogen
CID 164532767
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(2R,3S)-2,3-dimethylmorpholin-4-yl]quinoline-4-carboxamide
CID 164532534
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-morpholin-4-ylquinoline-4-carboxamide
CID 164532637
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(2S)-4,4-difluoro-2-methylpiperidin-1-yl]quinoline-4-carboxamide
CID 164533182
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(2,2-dimethyl-3-oxomorpholin-4-yl)quinoline-4-carboxamide
CID 164532546
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(3-oxa-9-azaspiro[5.5]undecan-9-yl)quinoline-4-carboxamide
CID 164533090
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-(morpholin-4-ylmethyl)quinoline-4-carboxamide
CID 170633423
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-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(3S)-3-methyl-1,4-oxazepan-4-yl]quinoline-4-carboxamide?
The IUPAC name of N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(3S)-3-methyl-1,4-oxazepan-4-yl]quinoline-4-carboxamide (CID 164532851) is N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(3S)-3-methyl-1,4-oxazepan-4-yl]quinoline-4-carboxamide.
What is the SMILES notation for N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(3S)-3-methyl-1,4-oxazepan-4-yl]quinoline-4-carboxamide?
The canonical SMILES for N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(3S)-3-methyl-1,4-oxazepan-4-yl]quinoline-4-carboxamide is C[C@H]1COCCCN1c1ccc2nccc(C(=O)NCC(=O)N3CSC[C@H]3C#N)c2c1.
What is the InChIKey of N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(3S)-3-methyl-1,4-oxazepan-4-yl]quinoline-4-carboxamide?
The InChIKey is XQOXYCGIRRYPIG-DOTOQJQBSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-15-12-30-8-2-7-26(15)16-3-4-20-19(9-16)18(5-6-24-20)22(29)25-11-21(28)27-14-31-13-17(27)10-23/h3-6,9,15,17H,2,7-8,11-14H2,1H3,(H,25,29)/t15-,17+/m0/s1.
What are the key properties of N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(3S)-3-methyl-1,4-oxazepan-4-yl]quinoline-4-carboxamide?
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(3S)-3-methyl-1,4-oxazepan-4-yl]quinoline-4-carboxamide has a molecular weight of 439.54 g/mol, XLogP of 2.00, 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-[(3S)-3-methyl-1,4-oxazepan-4-yl]quinoline-4-carboxamide is sourced from PubChem (CID 164532851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).