N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-(4-methylpiperazin-1-yl)acetamide

C19H24FN7O2S — CID 162655709

IUPACN-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-(4-methylpiperazin-1-yl)acetamide
SMILESCN1CCN(CC(=O)NCCCn2c(=O)c3cc(F)ccc3n3c(=S)[nH]nc23)CC1
InChIInChI=1S/C19H24FN7O2S/c1-24-7-9-25(10-8-24)12-16(28)21-5-2-6-26-17(29)14-11-13(20)3-4-15(14)27-18(26)22-23-19(27)30/h3-4,11H,2,5-10,12H2,1H3,(H,21,28)(H,23,30)
InChIKeyCLIKJUGKPVXNGK-UHFFFAOYSA-N
MW433.51 g/mol
LogP0.60
Rot. Bonds6

About N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-(4-methylpiperazin-1-yl)acetamide

N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-(4-methylpiperazin-1-yl)acetamide (PubChem CID 162655709) has the molecular formula C19H24FN7O2S and a molecular weight of 433.51 g/mol. Its IUPAC name is N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-(4-methylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-(4-methylpiperazin-1-yl)acetamide
PubChem CID162655709
Molecular FormulaC19H24FN7O2S
Molecular Weight433.51 g/mol
Exact Mass433.17
IUPAC NameN-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-(4-methylpiperazin-1-yl)acetamide
SMILESCN1CCN(CC(=O)NCCCn2c(=O)c3cc(F)ccc3n3c(=S)[nH]nc23)CC1
InChIInChI=1S/C19H24FN7O2S/c1-24-7-9-25(10-8-24)12-16(28)21-5-2-6-26-17(29)14-11-13(20)3-4-15(14)27-18(26)22-23-19(27)30/h3-4,11H,2,5-10,12H2,1H3,(H,21,28)(H,23,30)
InChIKeyCLIKJUGKPVXNGK-UHFFFAOYSA-N
XLogP0.60
TPSA90.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-(4-methylpiperazin-1-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-phenylacetamide
CID 162670458
N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-(4-iodophenyl)acetamide
CID 170411785
N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-piperidin-4-ylacetamide
CID 162659561
N-[3-(4-methylpiperazin-1-yl)propyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide
CID 22553432
N-butyl-2-[4-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]piperazin-1-yl]acetamide
CID 18272547
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 55657670
N-butyl-2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 26630104
N-[3-(dimethylamino)propyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 108995187
2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
CID 53043961
4-fluoro-8-propyl-12-sulfanylidene-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-7-one
CID 170410545
N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[[[2-(4-methylpiperazin-1-yl)acetyl]amino]methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 135602038
2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-hexylacetamide
CID 8804929

Frequently Asked Questions

What is the IUPAC name of N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-(4-methylpiperazin-1-yl)acetamide?
The IUPAC name of N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-(4-methylpiperazin-1-yl)acetamide (CID 162655709) is N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-(4-methylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-(4-methylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-(4-methylpiperazin-1-yl)acetamide is CN1CCN(CC(=O)NCCCn2c(=O)c3cc(F)ccc3n3c(=S)[nH]nc23)CC1.
What is the InChIKey of N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-(4-methylpiperazin-1-yl)acetamide?
The InChIKey is CLIKJUGKPVXNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN7O2S/c1-24-7-9-25(10-8-24)12-16(28)21-5-2-6-26-17(29)14-11-13(20)3-4-15(14)27-18(26)22-23-19(27)30/h3-4,11H,2,5-10,12H2,1H3,(H,21,28)(H,23,30).
What are the key properties of N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-(4-methylpiperazin-1-yl)acetamide?
N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-(4-methylpiperazin-1-yl)acetamide has a molecular weight of 433.51 g/mol, XLogP of 0.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-(4-methylpiperazin-1-yl)acetamide is sourced from PubChem (CID 162655709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).