(6R,7R)-N-(3-chloro-4-fluorophenyl)-6-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide

C20H19ClFN5O2S — CID 40981115

IUPAC(6R,7R)-N-(3-chloro-4-fluorophenyl)-6-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCCOc1ccc([C@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C20H19ClFN5O2S/c1-3-29-14-7-4-12(5-8-14)17-18(30-20-25-24-11(2)27(20)26-17)19(28)23-13-6-9-16(22)15(21)10-13/h4-10,17-18,26H,3H2,1-2H3,(H,23,28)/t17-,18-/m1/s1
InChIKeyVUROSGCZIAHBKB-QZTJIDSGSA-N
MW447.92 g/mol
LogP4.18
Rot. Bonds5

About (6R,7R)-N-(3-chloro-4-fluorophenyl)-6-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide

(6R,7R)-N-(3-chloro-4-fluorophenyl)-6-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (PubChem CID 40981115) has the molecular formula C20H19ClFN5O2S and a molecular weight of 447.92 g/mol. Its IUPAC name is (6R,7R)-N-(3-chloro-4-fluorophenyl)-6-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.

Molecular Properties

Compound Name(6R,7R)-N-(3-chloro-4-fluorophenyl)-6-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
PubChem CID40981115
Molecular FormulaC20H19ClFN5O2S
Molecular Weight447.92 g/mol
Exact Mass447.09
IUPAC Name(6R,7R)-N-(3-chloro-4-fluorophenyl)-6-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCCOc1ccc([C@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C20H19ClFN5O2S/c1-3-29-14-7-4-12(5-8-14)17-18(30-20-25-24-11(2)27(20)26-17)19(28)23-13-6-9-16(22)15(21)10-13/h4-10,17-18,26H,3H2,1-2H3,(H,23,28)/t17-,18-/m1/s1
InChIKeyVUROSGCZIAHBKB-QZTJIDSGSA-N
XLogP4.18
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (6R,7R)-N-(3-chloro-4-fluorophenyl)-6-(4-ethoxyphenyl)-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,7S)-6-(4-chlorophenyl)-N-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979783
(6S,7S)-N-(3,5-dimethylphenyl)-6-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981102
N-(4-bromophenyl)-6-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17088348
(6S,7S)-N-(4-bromophenyl)-6-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981114
(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,7R)-N-(3-chloro-4-methylphenyl)-6-(4-ethoxyphenyl)-3-ethyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40965835
(6R,7S)-6-(4-chlorophenyl)-N-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979821
(6S,7R)-N-(4-bromo-2-fluorophenyl)-6-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981128
N-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17186204
(6R,7S)-N-(3-chloro-2-methylphenyl)-6-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981141
(6S,7R)-N-(4-chlorophenyl)-6-(4-ethoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979473
(6R,7R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981051

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-N-(3-chloro-4-fluorophenyl)-6-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The IUPAC name of (6R,7R)-N-(3-chloro-4-fluorophenyl)-6-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (CID 40981115) is (6R,7R)-N-(3-chloro-4-fluorophenyl)-6-(4-ethoxyphenyl)-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 (6R,7R)-N-(3-chloro-4-fluorophenyl)-6-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The canonical SMILES for (6R,7R)-N-(3-chloro-4-fluorophenyl)-6-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is CCOc1ccc([C@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of (6R,7R)-N-(3-chloro-4-fluorophenyl)-6-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The InChIKey is VUROSGCZIAHBKB-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H19ClFN5O2S/c1-3-29-14-7-4-12(5-8-14)17-18(30-20-25-24-11(2)27(20)26-17)19(28)23-13-6-9-16(22)15(21)10-13/h4-10,17-18,26H,3H2,1-2H3,(H,23,28)/t17-,18-/m1/s1.
What are the key properties of (6R,7R)-N-(3-chloro-4-fluorophenyl)-6-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
(6R,7R)-N-(3-chloro-4-fluorophenyl)-6-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide has a molecular weight of 447.92 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-N-(3-chloro-4-fluorophenyl)-6-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is sourced from PubChem (CID 40981115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).