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

C20H22N4O3S — CID 170633400

IUPACN-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(2-methoxypropan-2-yl)quinoline-4-carboxamide
SMILESCOC(C)(C)c1ccc2nccc(C(=O)NCC(=O)N3CSC[C@H]3C#N)c2c1
InChIInChI=1S/C20H22N4O3S/c1-20(2,27-3)13-4-5-17-16(8-13)15(6-7-22-17)19(26)23-10-18(25)24-12-28-11-14(24)9-21/h4-8,14H,10-12H2,1-3H3,(H,23,26)/t14-/m1/s1
InChIKeyAJLYEIKUMUAISN-CQSZACIVSA-N
MW398.49 g/mol
LogP2.27
Rot. Bonds5

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

N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(2-methoxypropan-2-yl)quinoline-4-carboxamide (PubChem CID 170633400) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(2-methoxypropan-2-yl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(2-methoxypropan-2-yl)quinoline-4-carboxamide
PubChem CID170633400
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC NameN-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(2-methoxypropan-2-yl)quinoline-4-carboxamide
SMILESCOC(C)(C)c1ccc2nccc(C(=O)NCC(=O)N3CSC[C@H]3C#N)c2c1
InChIInChI=1S/C20H22N4O3S/c1-20(2,27-3)13-4-5-17-16(8-13)15(6-7-22-17)19(26)23-10-18(25)24-12-28-11-14(24)9-21/h4-8,14H,10-12H2,1-3H3,(H,23,26)/t14-/m1/s1
InChIKeyAJLYEIKUMUAISN-CQSZACIVSA-N
XLogP2.27
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.27
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-(2-methoxypropan-2-yl)quinoline-4-carboxamide?
The IUPAC name of N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(2-methoxypropan-2-yl)quinoline-4-carboxamide (CID 170633400) is N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(2-methoxypropan-2-yl)quinoline-4-carboxamide.
What is the SMILES notation for N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(2-methoxypropan-2-yl)quinoline-4-carboxamide?
The canonical SMILES for N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(2-methoxypropan-2-yl)quinoline-4-carboxamide is COC(C)(C)c1ccc2nccc(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-(2-methoxypropan-2-yl)quinoline-4-carboxamide?
The InChIKey is AJLYEIKUMUAISN-CQSZACIVSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-20(2,27-3)13-4-5-17-16(8-13)15(6-7-22-17)19(26)23-10-18(25)24-12-28-11-14(24)9-21/h4-8,14H,10-12H2,1-3H3,(H,23,26)/t14-/m1/s1.
What are the key properties of N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(2-methoxypropan-2-yl)quinoline-4-carboxamide?
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(2-methoxypropan-2-yl)quinoline-4-carboxamide has a molecular weight of 398.49 g/mol, XLogP of 2.27, 5 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-(2-methoxypropan-2-yl)quinoline-4-carboxamide is sourced from PubChem (CID 170633400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).