6-(3-chloro-4-methoxyphenyl)-N-(3-methoxypropyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide

C22H24ClN5O3S — CID 22332488

IUPAC6-(3-chloro-4-methoxyphenyl)-N-(3-methoxypropyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCOCCCNC(=O)C1Sc2nnc(-c3ccccc3)n2NC1c1ccc(OC)c(Cl)c1
InChIInChI=1S/C22H24ClN5O3S/c1-30-12-6-11-24-21(29)19-18(15-9-10-17(31-2)16(23)13-15)27-28-20(25-26-22(28)32-19)14-7-4-3-5-8-14/h3-5,7-10,13,18-19,27H,6,11-12H2,1-2H3,(H,24,29)
InChIKeyANGZMYWUQVCEON-UHFFFAOYSA-N
MW473.99 g/mol
LogP3.52
Rot. Bonds8

About 6-(3-chloro-4-methoxyphenyl)-N-(3-methoxypropyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide

6-(3-chloro-4-methoxyphenyl)-N-(3-methoxypropyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (PubChem CID 22332488) has the molecular formula C22H24ClN5O3S and a molecular weight of 473.99 g/mol. Its IUPAC name is 6-(3-chloro-4-methoxyphenyl)-N-(3-methoxypropyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.

Molecular Properties

Compound Name6-(3-chloro-4-methoxyphenyl)-N-(3-methoxypropyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
PubChem CID22332488
Molecular FormulaC22H24ClN5O3S
Molecular Weight473.99 g/mol
Exact Mass473.13
IUPAC Name6-(3-chloro-4-methoxyphenyl)-N-(3-methoxypropyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCOCCCNC(=O)C1Sc2nnc(-c3ccccc3)n2NC1c1ccc(OC)c(Cl)c1
InChIInChI=1S/C22H24ClN5O3S/c1-30-12-6-11-24-21(29)19-18(15-9-10-17(31-2)16(23)13-15)27-28-20(25-26-22(28)32-19)14-7-4-3-5-8-14/h3-5,7-10,13,18-19,27H,6,11-12H2,1-2H3,(H,24,29)
InChIKeyANGZMYWUQVCEON-UHFFFAOYSA-N
XLogP3.52
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.99
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-(3-chloro-4-methoxyphenyl)-N-(3-methoxypropyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-methoxyphenyl)-N-(3-methoxypropyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The IUPAC name of 6-(3-chloro-4-methoxyphenyl)-N-(3-methoxypropyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (CID 22332488) is 6-(3-chloro-4-methoxyphenyl)-N-(3-methoxypropyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.
What is the SMILES notation for 6-(3-chloro-4-methoxyphenyl)-N-(3-methoxypropyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The canonical SMILES for 6-(3-chloro-4-methoxyphenyl)-N-(3-methoxypropyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is COCCCNC(=O)C1Sc2nnc(-c3ccccc3)n2NC1c1ccc(OC)c(Cl)c1.
What is the InChIKey of 6-(3-chloro-4-methoxyphenyl)-N-(3-methoxypropyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The InChIKey is ANGZMYWUQVCEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O3S/c1-30-12-6-11-24-21(29)19-18(15-9-10-17(31-2)16(23)13-15)27-28-20(25-26-22(28)32-19)14-7-4-3-5-8-14/h3-5,7-10,13,18-19,27H,6,11-12H2,1-2H3,(H,24,29).
What are the key properties of 6-(3-chloro-4-methoxyphenyl)-N-(3-methoxypropyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
6-(3-chloro-4-methoxyphenyl)-N-(3-methoxypropyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide has a molecular weight of 473.99 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-methoxyphenyl)-N-(3-methoxypropyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is sourced from PubChem (CID 22332488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).