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

C22H25N5OS — CID 6620987

IUPACN,N-diethyl-6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCCN(CC)C(=O)C1Sc2nnc(-c3ccccc3)n2NC1c1ccc(C)cc1
InChIInChI=1S/C22H25N5OS/c1-4-26(5-2)21(28)19-18(16-13-11-15(3)12-14-16)25-27-20(23-24-22(27)29-19)17-9-7-6-8-10-17/h6-14,18-19,25H,4-5H2,1-3H3
InChIKeyUBIVUQMPLANUAK-UHFFFAOYSA-N
MW407.54 g/mol
LogP3.88
Rot. Bonds5

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

N,N-diethyl-6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (PubChem CID 6620987) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is N,N-diethyl-6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
PubChem CID6620987
Molecular FormulaC22H25N5OS
Molecular Weight407.54 g/mol
Exact Mass407.18
IUPAC NameN,N-diethyl-6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCCN(CC)C(=O)C1Sc2nnc(-c3ccccc3)n2NC1c1ccc(C)cc1
InChIInChI=1S/C22H25N5OS/c1-4-26(5-2)21(28)19-18(16-13-11-15(3)12-14-16)25-27-20(23-24-22(27)29-19)17-9-7-6-8-10-17/h6-14,18-19,25H,4-5H2,1-3H3
InChIKeyUBIVUQMPLANUAK-UHFFFAOYSA-N
XLogP3.88
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N,N-diethyl-6-(4-methylphenyl)-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 N,N-diethyl-6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The IUPAC name of N,N-diethyl-6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (CID 6620987) is N,N-diethyl-6-(4-methylphenyl)-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 N,N-diethyl-6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The canonical SMILES for N,N-diethyl-6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is CCN(CC)C(=O)C1Sc2nnc(-c3ccccc3)n2NC1c1ccc(C)cc1.
What is the InChIKey of N,N-diethyl-6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The InChIKey is UBIVUQMPLANUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5OS/c1-4-26(5-2)21(28)19-18(16-13-11-15(3)12-14-16)25-27-20(23-24-22(27)29-19)17-9-7-6-8-10-17/h6-14,18-19,25H,4-5H2,1-3H3.
What are the key properties of N,N-diethyl-6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
N,N-diethyl-6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide has a molecular weight of 407.54 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is sourced from PubChem (CID 6620987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).