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

C20H23N5OS — CID 69453721

IUPAC5-[[1-(dimethylamino)propan-2-ylamino]methyl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESCC(CN(C)C)NCc1cc2n[nH]c(=O)n2c2cc(-c3ccsc3)ccc12
InChIInChI=1S/C20H23N5OS/c1-13(11-24(2)3)21-10-16-9-19-22-23-20(26)25(19)18-8-14(4-5-17(16)18)15-6-7-27-12-15/h4-9,12-13,21H,10-11H2,1-3H3,(H,23,26)
InChIKeyIALSKXUMXDVHSB-UHFFFAOYSA-N
MW381.51 g/mol
LogP2.94
Rot. Bonds6

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

5-[[1-(dimethylamino)propan-2-ylamino]methyl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one (PubChem CID 69453721) has the molecular formula C20H23N5OS and a molecular weight of 381.51 g/mol. Its IUPAC name is 5-[[1-(dimethylamino)propan-2-ylamino]methyl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one.

Molecular Properties

Compound Name5-[[1-(dimethylamino)propan-2-ylamino]methyl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
PubChem CID69453721
Molecular FormulaC20H23N5OS
Molecular Weight381.51 g/mol
Exact Mass381.16
IUPAC Name5-[[1-(dimethylamino)propan-2-ylamino]methyl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESCC(CN(C)C)NCc1cc2n[nH]c(=O)n2c2cc(-c3ccsc3)ccc12
InChIInChI=1S/C20H23N5OS/c1-13(11-24(2)3)21-10-16-9-19-22-23-20(26)25(19)18-8-14(4-5-17(16)18)15-6-7-27-12-15/h4-9,12-13,21H,10-11H2,1-3H3,(H,23,26)
InChIKeyIALSKXUMXDVHSB-UHFFFAOYSA-N
XLogP2.94
TPSA65.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(dimethylamino)propan-2-ylamino]methyl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The IUPAC name of 5-[[1-(dimethylamino)propan-2-ylamino]methyl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one (CID 69453721) is 5-[[1-(dimethylamino)propan-2-ylamino]methyl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one.
What is the SMILES notation for 5-[[1-(dimethylamino)propan-2-ylamino]methyl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The canonical SMILES for 5-[[1-(dimethylamino)propan-2-ylamino]methyl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one is CC(CN(C)C)NCc1cc2n[nH]c(=O)n2c2cc(-c3ccsc3)ccc12.
What is the InChIKey of 5-[[1-(dimethylamino)propan-2-ylamino]methyl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The InChIKey is IALSKXUMXDVHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS/c1-13(11-24(2)3)21-10-16-9-19-22-23-20(26)25(19)18-8-14(4-5-17(16)18)15-6-7-27-12-15/h4-9,12-13,21H,10-11H2,1-3H3,(H,23,26).
What are the key properties of 5-[[1-(dimethylamino)propan-2-ylamino]methyl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
5-[[1-(dimethylamino)propan-2-ylamino]methyl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one has a molecular weight of 381.51 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(dimethylamino)propan-2-ylamino]methyl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one is sourced from PubChem (CID 69453721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).