5-amino-8-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one

C20H22N6OS — CID 69454764

IUPAC5-amino-8-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESCN1CCN(Cc2cc(-c3ccc4c(N)cc5n[nH]c(=O)n5c4c3)cs2)CC1
InChIInChI=1S/C20H22N6OS/c1-24-4-6-25(7-5-24)11-15-8-14(12-28-15)13-2-3-16-17(21)10-19-22-23-20(27)26(19)18(16)9-13/h2-3,8-10,12H,4-7,11,21H2,1H3,(H,23,27)
InChIKeyUXQPQUCKOGICTL-UHFFFAOYSA-N
MW394.50 g/mol
LogP2.23
Rot. Bonds3

About 5-amino-8-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one

5-amino-8-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one (PubChem CID 69454764) has the molecular formula C20H22N6OS and a molecular weight of 394.50 g/mol. Its IUPAC name is 5-amino-8-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one.

Molecular Properties

Compound Name5-amino-8-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
PubChem CID69454764
Molecular FormulaC20H22N6OS
Molecular Weight394.50 g/mol
Exact Mass394.16
IUPAC Name5-amino-8-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESCN1CCN(Cc2cc(-c3ccc4c(N)cc5n[nH]c(=O)n5c4c3)cs2)CC1
InChIInChI=1S/C20H22N6OS/c1-24-4-6-25(7-5-24)11-15-8-14(12-28-15)13-2-3-16-17(21)10-19-22-23-20(27)26(19)18(16)9-13/h2-3,8-10,12H,4-7,11,21H2,1H3,(H,23,27)
InChIKeyUXQPQUCKOGICTL-UHFFFAOYSA-N
XLogP2.23
TPSA82.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-8-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The IUPAC name of 5-amino-8-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one (CID 69454764) is 5-amino-8-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one.
What is the SMILES notation for 5-amino-8-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The canonical SMILES for 5-amino-8-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one is CN1CCN(Cc2cc(-c3ccc4c(N)cc5n[nH]c(=O)n5c4c3)cs2)CC1.
What is the InChIKey of 5-amino-8-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The InChIKey is UXQPQUCKOGICTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6OS/c1-24-4-6-25(7-5-24)11-15-8-14(12-28-15)13-2-3-16-17(21)10-19-22-23-20(27)26(19)18(16)9-13/h2-3,8-10,12H,4-7,11,21H2,1H3,(H,23,27).
What are the key properties of 5-amino-8-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
5-amino-8-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one has a molecular weight of 394.50 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one is sourced from PubChem (CID 69454764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).