N-[2-(dimethylamino)ethyl]-8-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]-1-oxo-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide

C25H31N7O2S — CID 69457006

IUPACN-[2-(dimethylamino)ethyl]-8-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]-1-oxo-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide
SMILESCN(C)CCNC(=O)c1cc2n[nH]c(=O)n2c2cc(-c3csc(CN4CCN(C)CC4)c3)ccc12
InChIInChI=1S/C25H31N7O2S/c1-29(2)7-6-26-24(33)21-14-23-27-28-25(34)32(23)22-13-17(4-5-20(21)22)18-12-19(35-16-18)15-31-10-8-30(3)9-11-31/h4-5,12-14,16H,6-11,15H2,1-3H3,(H,26,33)(H,28,34)
InChIKeyFRVQLJMGNAVROK-UHFFFAOYSA-N
MW493.64 g/mol
LogP1.94
Rot. Bonds7

About N-[2-(dimethylamino)ethyl]-8-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]-1-oxo-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide

N-[2-(dimethylamino)ethyl]-8-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]-1-oxo-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide (PubChem CID 69457006) has the molecular formula C25H31N7O2S and a molecular weight of 493.64 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-8-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]-1-oxo-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-8-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]-1-oxo-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide
PubChem CID69457006
Molecular FormulaC25H31N7O2S
Molecular Weight493.64 g/mol
Exact Mass493.23
IUPAC NameN-[2-(dimethylamino)ethyl]-8-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]-1-oxo-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide
SMILESCN(C)CCNC(=O)c1cc2n[nH]c(=O)n2c2cc(-c3csc(CN4CCN(C)CC4)c3)ccc12
InChIInChI=1S/C25H31N7O2S/c1-29(2)7-6-26-24(33)21-14-23-27-28-25(34)32(23)22-13-17(4-5-20(21)22)18-12-19(35-16-18)15-31-10-8-30(3)9-11-31/h4-5,12-14,16H,6-11,15H2,1-3H3,(H,26,33)(H,28,34)
InChIKeyFRVQLJMGNAVROK-UHFFFAOYSA-N
XLogP1.94
TPSA88.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.64
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-(dimethylamino)ethyl]-8-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]-1-oxo-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-8-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]-1-oxo-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-8-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]-1-oxo-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide (CID 69457006) is N-[2-(dimethylamino)ethyl]-8-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]-1-oxo-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-8-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]-1-oxo-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-8-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]-1-oxo-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide is CN(C)CCNC(=O)c1cc2n[nH]c(=O)n2c2cc(-c3csc(CN4CCN(C)CC4)c3)ccc12.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-8-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]-1-oxo-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide?
The InChIKey is FRVQLJMGNAVROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O2S/c1-29(2)7-6-26-24(33)21-14-23-27-28-25(34)32(23)22-13-17(4-5-20(21)22)18-12-19(35-16-18)15-31-10-8-30(3)9-11-31/h4-5,12-14,16H,6-11,15H2,1-3H3,(H,26,33)(H,28,34).
What are the key properties of N-[2-(dimethylamino)ethyl]-8-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]-1-oxo-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide?
N-[2-(dimethylamino)ethyl]-8-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]-1-oxo-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide has a molecular weight of 493.64 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-8-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]-1-oxo-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide is sourced from PubChem (CID 69457006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).