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

C19H23FN6O2S — CID 162659561

IUPACN-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-piperidin-4-ylacetamide
SMILESO=C(CC1CCNCC1)NCCCn1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12
InChIInChI=1S/C19H23FN6O2S/c20-13-2-3-15-14(11-13)17(28)25(18-23-24-19(29)26(15)18)9-1-6-22-16(27)10-12-4-7-21-8-5-12/h2-3,11-12,21H,1,4-10H2,(H,22,27)(H,24,29)
InChIKeyQODICCGCPVNPQA-UHFFFAOYSA-N
MW418.50 g/mol
LogP1.74
Rot. Bonds6

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

N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-piperidin-4-ylacetamide (PubChem CID 162659561) has the molecular formula C19H23FN6O2S and a molecular weight of 418.50 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-piperidin-4-ylacetamide.

Molecular Properties

Compound NameN-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-piperidin-4-ylacetamide
PubChem CID162659561
Molecular FormulaC19H23FN6O2S
Molecular Weight418.50 g/mol
Exact Mass418.16
IUPAC NameN-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-piperidin-4-ylacetamide
SMILESO=C(CC1CCNCC1)NCCCn1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12
InChIInChI=1S/C19H23FN6O2S/c20-13-2-3-15-14(11-13)17(28)25(18-23-24-19(29)26(15)18)9-1-6-22-16(27)10-12-4-7-21-8-5-12/h2-3,11-12,21H,1,4-10H2,(H,22,27)(H,24,29)
InChIKeyQODICCGCPVNPQA-UHFFFAOYSA-N
XLogP1.74
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-piperidin-4-ylacetamide 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-methylpiperazin-1-yl)acetamide
CID 162655709
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-[(2,4-difluorophenyl)methyl]-2-piperidin-4-ylacetamide;hydrochloride
CID 119708033
N-[2-(3,5-difluorophenyl)ethyl]-2-piperidin-4-ylacetamide;hydrochloride
CID 119759116
N-[2-[(2-piperidin-4-ylacetyl)amino]ethyl]-1H-indazole-3-carboxamide
CID 170858443
N-(3-phenylpropyl)-2-piperidin-4-ylacetamide
CID 60905850
N-(2,4-difluorophenyl)-2-piperidin-4-ylacetamide
CID 24692446
N-[2-(2-methylpyrazol-3-yl)ethyl]-2-piperidin-4-ylacetamide
CID 103006585
4-butyl-9-fluoro-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 170410596
2-cyclohexyl-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide
CID 90516017
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

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-piperidin-4-ylacetamide?
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-piperidin-4-ylacetamide (CID 162659561) is N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-piperidin-4-ylacetamide.
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-piperidin-4-ylacetamide?
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-piperidin-4-ylacetamide is O=C(CC1CCNCC1)NCCCn1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12.
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-piperidin-4-ylacetamide?
The InChIKey is QODICCGCPVNPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN6O2S/c20-13-2-3-15-14(11-13)17(28)25(18-23-24-19(29)26(15)18)9-1-6-22-16(27)10-12-4-7-21-8-5-12/h2-3,11-12,21H,1,4-10H2,(H,22,27)(H,24,29).
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-piperidin-4-ylacetamide?
N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-piperidin-4-ylacetamide has a molecular weight of 418.50 g/mol, XLogP of 1.74, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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-piperidin-4-ylacetamide is sourced from PubChem (CID 162659561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).