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

C20H19N5O2S — CID 69453501

IUPAC1-oxo-N-[(3S)-piperidin-3-yl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide
SMILESO=C(N[C@H]1CCCNC1)c1cc2n[nH]c(=O)n2c2cc(-c3ccsc3)ccc12
InChIInChI=1S/C20H19N5O2S/c26-19(22-14-2-1-6-21-10-14)16-9-18-23-24-20(27)25(18)17-8-12(3-4-15(16)17)13-5-7-28-11-13/h3-5,7-9,11,14,21H,1-2,6,10H2,(H,22,26)(H,24,27)/t14-/m0/s1
InChIKeyBYFPSTGHLZSFLJ-AWEZNQCLSA-N
MW393.47 g/mol
LogP2.39
Rot. Bonds3

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

1-oxo-N-[(3S)-piperidin-3-yl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide (PubChem CID 69453501) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is 1-oxo-N-[(3S)-piperidin-3-yl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name1-oxo-N-[(3S)-piperidin-3-yl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide
PubChem CID69453501
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC Name1-oxo-N-[(3S)-piperidin-3-yl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide
SMILESO=C(N[C@H]1CCCNC1)c1cc2n[nH]c(=O)n2c2cc(-c3ccsc3)ccc12
InChIInChI=1S/C20H19N5O2S/c26-19(22-14-2-1-6-21-10-14)16-9-18-23-24-20(27)25(18)17-8-12(3-4-15(16)17)13-5-7-28-11-13/h3-5,7-9,11,14,21H,1-2,6,10H2,(H,22,26)(H,24,27)/t14-/m0/s1
InChIKeyBYFPSTGHLZSFLJ-AWEZNQCLSA-N
XLogP2.39
TPSA91.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-N-[(3S)-piperidin-3-yl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide?
The IUPAC name of 1-oxo-N-[(3S)-piperidin-3-yl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide (CID 69453501) is 1-oxo-N-[(3S)-piperidin-3-yl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide.
What is the SMILES notation for 1-oxo-N-[(3S)-piperidin-3-yl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide?
The canonical SMILES for 1-oxo-N-[(3S)-piperidin-3-yl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide is O=C(N[C@H]1CCCNC1)c1cc2n[nH]c(=O)n2c2cc(-c3ccsc3)ccc12.
What is the InChIKey of 1-oxo-N-[(3S)-piperidin-3-yl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide?
The InChIKey is BYFPSTGHLZSFLJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H19N5O2S/c26-19(22-14-2-1-6-21-10-14)16-9-18-23-24-20(27)25(18)17-8-12(3-4-15(16)17)13-5-7-28-11-13/h3-5,7-9,11,14,21H,1-2,6,10H2,(H,22,26)(H,24,27)/t14-/m0/s1.
What are the key properties of 1-oxo-N-[(3S)-piperidin-3-yl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide?
1-oxo-N-[(3S)-piperidin-3-yl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide has a molecular weight of 393.47 g/mol, XLogP of 2.39, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-N-[(3S)-piperidin-3-yl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide is sourced from PubChem (CID 69453501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).