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

C19H21N5O3S — CID 46950679

IUPACN-[2-(4,8-dimethyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]-5-oxothiomorpholine-3-carboxamide
SMILESCc1ccc2cc(C)c3nn(CCNC(=O)C4CSCC(=O)N4)c(=O)n3c2c1
InChIInChI=1S/C19H21N5O3S/c1-11-3-4-13-8-12(2)17-22-23(19(27)24(17)15(13)7-11)6-5-20-18(26)14-9-28-10-16(25)21-14/h3-4,7-8,14H,5-6,9-10H2,1-2H3,(H,20,26)(H,21,25)
InChIKeyUMKGTVURFXEPJT-UHFFFAOYSA-N
MW399.48 g/mol
LogP0.61
Rot. Bonds4

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

N-[2-(4,8-dimethyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]-5-oxothiomorpholine-3-carboxamide (PubChem CID 46950679) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is N-[2-(4,8-dimethyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]-5-oxothiomorpholine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4,8-dimethyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]-5-oxothiomorpholine-3-carboxamide
PubChem CID46950679
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC NameN-[2-(4,8-dimethyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]-5-oxothiomorpholine-3-carboxamide
SMILESCc1ccc2cc(C)c3nn(CCNC(=O)C4CSCC(=O)N4)c(=O)n3c2c1
InChIInChI=1S/C19H21N5O3S/c1-11-3-4-13-8-12(2)17-22-23(19(27)24(17)15(13)7-11)6-5-20-18(26)14-9-28-10-16(25)21-14/h3-4,7-8,14H,5-6,9-10H2,1-2H3,(H,20,26)(H,21,25)
InChIKeyUMKGTVURFXEPJT-UHFFFAOYSA-N
XLogP0.61
TPSA97.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4,8-dimethyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]-5-oxothiomorpholine-3-carboxamide?
The IUPAC name of N-[2-(4,8-dimethyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]-5-oxothiomorpholine-3-carboxamide (CID 46950679) is N-[2-(4,8-dimethyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]-5-oxothiomorpholine-3-carboxamide.
What is the SMILES notation for N-[2-(4,8-dimethyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]-5-oxothiomorpholine-3-carboxamide?
The canonical SMILES for N-[2-(4,8-dimethyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]-5-oxothiomorpholine-3-carboxamide is Cc1ccc2cc(C)c3nn(CCNC(=O)C4CSCC(=O)N4)c(=O)n3c2c1.
What is the InChIKey of N-[2-(4,8-dimethyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]-5-oxothiomorpholine-3-carboxamide?
The InChIKey is UMKGTVURFXEPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-11-3-4-13-8-12(2)17-22-23(19(27)24(17)15(13)7-11)6-5-20-18(26)14-9-28-10-16(25)21-14/h3-4,7-8,14H,5-6,9-10H2,1-2H3,(H,20,26)(H,21,25).
What are the key properties of N-[2-(4,8-dimethyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]-5-oxothiomorpholine-3-carboxamide?
N-[2-(4,8-dimethyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]-5-oxothiomorpholine-3-carboxamide has a molecular weight of 399.48 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,8-dimethyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]-5-oxothiomorpholine-3-carboxamide is sourced from PubChem (CID 46950679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).