N-(2-morpholin-4-ylethyl)-1-oxo-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide

C21H21N5O3S — CID 69458213

IUPACN-(2-morpholin-4-ylethyl)-1-oxo-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide
SMILESO=C(NCCN1CCOCC1)c1cc2n[nH]c(=O)n2c2cc(-c3ccsc3)ccc12
InChIInChI=1S/C21H21N5O3S/c27-20(22-4-5-25-6-8-29-9-7-25)17-12-19-23-24-21(28)26(19)18-11-14(1-2-16(17)18)15-3-10-30-13-15/h1-3,10-13H,4-9H2,(H,22,27)(H,24,28)
InChIKeyFDJYDMHFAJDCDP-UHFFFAOYSA-N
MW423.50 g/mol
LogP1.97
Rot. Bonds5

About N-(2-morpholin-4-ylethyl)-1-oxo-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide

N-(2-morpholin-4-ylethyl)-1-oxo-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide (PubChem CID 69458213) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is N-(2-morpholin-4-ylethyl)-1-oxo-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide.

Molecular Properties

Compound NameN-(2-morpholin-4-ylethyl)-1-oxo-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide
PubChem CID69458213
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC NameN-(2-morpholin-4-ylethyl)-1-oxo-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide
SMILESO=C(NCCN1CCOCC1)c1cc2n[nH]c(=O)n2c2cc(-c3ccsc3)ccc12
InChIInChI=1S/C21H21N5O3S/c27-20(22-4-5-25-6-8-29-9-7-25)17-12-19-23-24-21(28)26(19)18-11-14(1-2-16(17)18)15-3-10-30-13-15/h1-3,10-13H,4-9H2,(H,22,27)(H,24,28)
InChIKeyFDJYDMHFAJDCDP-UHFFFAOYSA-N
XLogP1.97
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-ylethyl)-1-oxo-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide?
The IUPAC name of N-(2-morpholin-4-ylethyl)-1-oxo-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide (CID 69458213) is N-(2-morpholin-4-ylethyl)-1-oxo-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide.
What is the SMILES notation for N-(2-morpholin-4-ylethyl)-1-oxo-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide?
The canonical SMILES for N-(2-morpholin-4-ylethyl)-1-oxo-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide is O=C(NCCN1CCOCC1)c1cc2n[nH]c(=O)n2c2cc(-c3ccsc3)ccc12.
What is the InChIKey of N-(2-morpholin-4-ylethyl)-1-oxo-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide?
The InChIKey is FDJYDMHFAJDCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c27-20(22-4-5-25-6-8-29-9-7-25)17-12-19-23-24-21(28)26(19)18-11-14(1-2-16(17)18)15-3-10-30-13-15/h1-3,10-13H,4-9H2,(H,22,27)(H,24,28).
What are the key properties of N-(2-morpholin-4-ylethyl)-1-oxo-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide?
N-(2-morpholin-4-ylethyl)-1-oxo-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide has a molecular weight of 423.50 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-morpholin-4-ylethyl)-1-oxo-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide is sourced from PubChem (CID 69458213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).