(6S,7S)-6-(3-bromo-4-methoxyphenyl)-N,N-diethyl-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide

C17H22BrN5O2S — CID 40980995

IUPAC(6S,7S)-6-(3-bromo-4-methoxyphenyl)-N,N-diethyl-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCCN(CC)C(=O)[C@H]1Sc2nnc(C)n2N[C@H]1c1ccc(OC)c(Br)c1
InChIInChI=1S/C17H22BrN5O2S/c1-5-22(6-2)16(24)15-14(11-7-8-13(25-4)12(18)9-11)21-23-10(3)19-20-17(23)26-15/h7-9,14-15,21H,5-6H2,1-4H3/t14-,15-/m0/s1
InChIKeyYZFNBONPRWVJSB-GJZGRUSLSA-N
MW440.37 g/mol
LogP2.99
Rot. Bonds5

About (6S,7S)-6-(3-bromo-4-methoxyphenyl)-N,N-diethyl-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide

(6S,7S)-6-(3-bromo-4-methoxyphenyl)-N,N-diethyl-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (PubChem CID 40980995) has the molecular formula C17H22BrN5O2S and a molecular weight of 440.37 g/mol. Its IUPAC name is (6S,7S)-6-(3-bromo-4-methoxyphenyl)-N,N-diethyl-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.

Molecular Properties

Compound Name(6S,7S)-6-(3-bromo-4-methoxyphenyl)-N,N-diethyl-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
PubChem CID40980995
Molecular FormulaC17H22BrN5O2S
Molecular Weight440.37 g/mol
Exact Mass439.07
IUPAC Name(6S,7S)-6-(3-bromo-4-methoxyphenyl)-N,N-diethyl-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCCN(CC)C(=O)[C@H]1Sc2nnc(C)n2N[C@H]1c1ccc(OC)c(Br)c1
InChIInChI=1S/C17H22BrN5O2S/c1-5-22(6-2)16(24)15-14(11-7-8-13(25-4)12(18)9-11)21-23-10(3)19-20-17(23)26-15/h7-9,14-15,21H,5-6H2,1-4H3/t14-,15-/m0/s1
InChIKeyYZFNBONPRWVJSB-GJZGRUSLSA-N
XLogP2.99
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.37
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6S,7S)-6-(3-bromo-4-methoxyphenyl)-N,N-diethyl-3-methyl-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

Related Compounds

(6R,7R)-N-(4-bromo-2-ethyl-6-methylphenyl)-6-(3-bromo-4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 98543476
(6S,7R)-6-(4-ethoxyphenyl)-N,N-diethyl-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981156
(6S,7R)-6-(3-bromo-4-methoxyphenyl)-N-(2-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980090
(6S,7R)-6-(3-bromo-4-methoxyphenyl)-N-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980053
(6S,7S)-6-(3-bromo-4-methoxyphenyl)-N-(2-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980092
(6R,7S)-N-(4-bromophenyl)-6-(3-chloro-4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980796
azepan-1-yl-[(6R,7R)-6-(3-chloro-4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone
CID 40980815
(6S,7S)-6-(4-chlorophenyl)-N,N-diethyl-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980988
(6R,7S)-6-(3-chloro-4-methoxyphenyl)-3-methyl-N-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980755
(6R,7S)-6-(3-chloro-4-methoxyphenyl)-N-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980792
(6R,7S)-6-(3-chloro-4-methoxyphenyl)-3-methyl-N-(2-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980767
6-(3-chloro-4-methoxyphenyl)-N-(2,5-dimethylphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17088264

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-6-(3-bromo-4-methoxyphenyl)-N,N-diethyl-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The IUPAC name of (6S,7S)-6-(3-bromo-4-methoxyphenyl)-N,N-diethyl-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (CID 40980995) is (6S,7S)-6-(3-bromo-4-methoxyphenyl)-N,N-diethyl-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.
What is the SMILES notation for (6S,7S)-6-(3-bromo-4-methoxyphenyl)-N,N-diethyl-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The canonical SMILES for (6S,7S)-6-(3-bromo-4-methoxyphenyl)-N,N-diethyl-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is CCN(CC)C(=O)[C@H]1Sc2nnc(C)n2N[C@H]1c1ccc(OC)c(Br)c1.
What is the InChIKey of (6S,7S)-6-(3-bromo-4-methoxyphenyl)-N,N-diethyl-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The InChIKey is YZFNBONPRWVJSB-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H22BrN5O2S/c1-5-22(6-2)16(24)15-14(11-7-8-13(25-4)12(18)9-11)21-23-10(3)19-20-17(23)26-15/h7-9,14-15,21H,5-6H2,1-4H3/t14-,15-/m0/s1.
What are the key properties of (6S,7S)-6-(3-bromo-4-methoxyphenyl)-N,N-diethyl-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
(6S,7S)-6-(3-bromo-4-methoxyphenyl)-N,N-diethyl-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide has a molecular weight of 440.37 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-6-(3-bromo-4-methoxyphenyl)-N,N-diethyl-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is sourced from PubChem (CID 40980995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).