(4S)-N-[2-(4,8-dimethyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]-2-pyridin-4-yl-4,5-dihydro-1,3-thiazole-4-carboxamide

C23H22N6O2S — CID 92560437

IUPAC(4S)-N-[2-(4,8-dimethyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]-2-pyridin-4-yl-4,5-dihydro-1,3-thiazole-4-carboxamide
SMILESCc1ccc2cc(C)c3nn(CCNC(=O)[C@H]4CSC(c5ccncc5)=N4)c(=O)n3c2c1
InChIInChI=1S/C23H22N6O2S/c1-14-3-4-17-12-15(2)20-27-28(23(31)29(20)19(17)11-14)10-9-25-21(30)18-13-32-22(26-18)16-5-7-24-8-6-16/h3-8,11-12,18H,9-10,13H2,1-2H3,(H,25,30)/t18-/m1/s1
InChIKeySMZABUGNZYZOMR-GOSISDBHSA-N
MW446.54 g/mol
LogP2.34
Rot. Bonds5

About (4S)-N-[2-(4,8-dimethyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]-2-pyridin-4-yl-4,5-dihydro-1,3-thiazole-4-carboxamide

(4S)-N-[2-(4,8-dimethyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]-2-pyridin-4-yl-4,5-dihydro-1,3-thiazole-4-carboxamide (PubChem CID 92560437) has the molecular formula C23H22N6O2S and a molecular weight of 446.54 g/mol. Its IUPAC name is (4S)-N-[2-(4,8-dimethyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]-2-pyridin-4-yl-4,5-dihydro-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[2-(4,8-dimethyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]-2-pyridin-4-yl-4,5-dihydro-1,3-thiazole-4-carboxamide
PubChem CID92560437
Molecular FormulaC23H22N6O2S
Molecular Weight446.54 g/mol
Exact Mass446.15
IUPAC Name(4S)-N-[2-(4,8-dimethyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]-2-pyridin-4-yl-4,5-dihydro-1,3-thiazole-4-carboxamide
SMILESCc1ccc2cc(C)c3nn(CCNC(=O)[C@H]4CSC(c5ccncc5)=N4)c(=O)n3c2c1
InChIInChI=1S/C23H22N6O2S/c1-14-3-4-17-12-15(2)20-27-28(23(31)29(20)19(17)11-14)10-9-25-21(30)18-13-32-22(26-18)16-5-7-24-8-6-16/h3-8,11-12,18H,9-10,13H2,1-2H3,(H,25,30)/t18-/m1/s1
InChIKeySMZABUGNZYZOMR-GOSISDBHSA-N
XLogP2.34
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4S)-N-[2-(4,8-dimethyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]-2-pyridin-4-yl-4,5-dihydro-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-[2-(4,8-dimethyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]-2-pyridin-4-yl-4,5-dihydro-1,3-thiazole-4-carboxamide?
The IUPAC name of (4S)-N-[2-(4,8-dimethyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]-2-pyridin-4-yl-4,5-dihydro-1,3-thiazole-4-carboxamide (CID 92560437) is (4S)-N-[2-(4,8-dimethyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]-2-pyridin-4-yl-4,5-dihydro-1,3-thiazole-4-carboxamide.
What is the SMILES notation for (4S)-N-[2-(4,8-dimethyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]-2-pyridin-4-yl-4,5-dihydro-1,3-thiazole-4-carboxamide?
The canonical SMILES for (4S)-N-[2-(4,8-dimethyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]-2-pyridin-4-yl-4,5-dihydro-1,3-thiazole-4-carboxamide is Cc1ccc2cc(C)c3nn(CCNC(=O)[C@H]4CSC(c5ccncc5)=N4)c(=O)n3c2c1.
What is the InChIKey of (4S)-N-[2-(4,8-dimethyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]-2-pyridin-4-yl-4,5-dihydro-1,3-thiazole-4-carboxamide?
The InChIKey is SMZABUGNZYZOMR-GOSISDBHSA-N. The full InChI is InChI=1S/C23H22N6O2S/c1-14-3-4-17-12-15(2)20-27-28(23(31)29(20)19(17)11-14)10-9-25-21(30)18-13-32-22(26-18)16-5-7-24-8-6-16/h3-8,11-12,18H,9-10,13H2,1-2H3,(H,25,30)/t18-/m1/s1.
What are the key properties of (4S)-N-[2-(4,8-dimethyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]-2-pyridin-4-yl-4,5-dihydro-1,3-thiazole-4-carboxamide?
(4S)-N-[2-(4,8-dimethyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]-2-pyridin-4-yl-4,5-dihydro-1,3-thiazole-4-carboxamide has a molecular weight of 446.54 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[2-(4,8-dimethyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]-2-pyridin-4-yl-4,5-dihydro-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 92560437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).