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

C20H19ClFN5O2S — CID 92670148

IUPAC(6S,7R)-6-(3-chloro-4-methoxyphenyl)-3-ethyl-N-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCCc1nnc2n1N[C@@H](c1ccc(OC)c(Cl)c1)[C@H](C(=O)Nc1ccc(F)cc1)S2
InChIInChI=1S/C20H19ClFN5O2S/c1-3-16-24-25-20-27(16)26-17(11-4-9-15(29-2)14(21)10-11)18(30-20)19(28)23-13-7-5-12(22)6-8-13/h4-10,17-18,26H,3H2,1-2H3,(H,23,28)/t17-,18+/m0/s1
InChIKeyANOMQJOWVYWHCK-ZWKOTPCHSA-N
MW447.92 g/mol
LogP4.04
Rot. Bonds5

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

(6S,7R)-6-(3-chloro-4-methoxyphenyl)-3-ethyl-N-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (PubChem CID 92670148) has the molecular formula C20H19ClFN5O2S and a molecular weight of 447.92 g/mol. Its IUPAC name is (6S,7R)-6-(3-chloro-4-methoxyphenyl)-3-ethyl-N-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.

Molecular Properties

Compound Name(6S,7R)-6-(3-chloro-4-methoxyphenyl)-3-ethyl-N-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
PubChem CID92670148
Molecular FormulaC20H19ClFN5O2S
Molecular Weight447.92 g/mol
Exact Mass447.09
IUPAC Name(6S,7R)-6-(3-chloro-4-methoxyphenyl)-3-ethyl-N-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCCc1nnc2n1N[C@@H](c1ccc(OC)c(Cl)c1)[C@H](C(=O)Nc1ccc(F)cc1)S2
InChIInChI=1S/C20H19ClFN5O2S/c1-3-16-24-25-20-27(16)26-17(11-4-9-15(29-2)14(21)10-11)18(30-20)19(28)23-13-7-5-12(22)6-8-13/h4-10,17-18,26H,3H2,1-2H3,(H,23,28)/t17-,18+/m0/s1
InChIKeyANOMQJOWVYWHCK-ZWKOTPCHSA-N
XLogP4.04
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 ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (6S,7R)-6-(3-chloro-4-methoxyphenyl)-3-ethyl-N-(4-fluorophenyl)-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

6-(3-chloro-4-methoxyphenyl)-N-(4-fluorophenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17132099
(6S,7S)-6-(3-chloro-4-methoxyphenyl)-3-ethyl-N-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981340
(6S,7S)-6-(3-chloro-4-methoxyphenyl)-3-ethyl-N-(3-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981302
6-(3-chloro-4-methoxyphenyl)-3-ethyl-N-(3-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17088408
6-(3-chloro-4-methoxyphenyl)-N-(4-methylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17132113
(6R,7R)-3-ethyl-N,6-bis(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40644179
(6R,7S)-6-(3-chloro-4-methoxyphenyl)-N-(4-ethylphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980751
(6S,7R)-6-(3-chloro-4-methoxyphenyl)-N-(2,5-dimethylphenyl)-3-ethyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981304
(6R,7S)-6-(3-chloro-4-methoxyphenyl)-N-(3-methoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 41005324
6-(3-chloro-4-methoxyphenyl)-N-(3-methoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17132104
(6S,7S)-3-ethyl-6-(4-ethylphenyl)-N-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40644034
3-ethyl-N-(4-ethylphenyl)-6-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17096312

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-6-(3-chloro-4-methoxyphenyl)-3-ethyl-N-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The IUPAC name of (6S,7R)-6-(3-chloro-4-methoxyphenyl)-3-ethyl-N-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (CID 92670148) is (6S,7R)-6-(3-chloro-4-methoxyphenyl)-3-ethyl-N-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.
What is the SMILES notation for (6S,7R)-6-(3-chloro-4-methoxyphenyl)-3-ethyl-N-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The canonical SMILES for (6S,7R)-6-(3-chloro-4-methoxyphenyl)-3-ethyl-N-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is CCc1nnc2n1N[C@@H](c1ccc(OC)c(Cl)c1)[C@H](C(=O)Nc1ccc(F)cc1)S2.
What is the InChIKey of (6S,7R)-6-(3-chloro-4-methoxyphenyl)-3-ethyl-N-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The InChIKey is ANOMQJOWVYWHCK-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H19ClFN5O2S/c1-3-16-24-25-20-27(16)26-17(11-4-9-15(29-2)14(21)10-11)18(30-20)19(28)23-13-7-5-12(22)6-8-13/h4-10,17-18,26H,3H2,1-2H3,(H,23,28)/t17-,18+/m0/s1.
What are the key properties of (6S,7R)-6-(3-chloro-4-methoxyphenyl)-3-ethyl-N-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
(6S,7R)-6-(3-chloro-4-methoxyphenyl)-3-ethyl-N-(4-fluorophenyl)-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 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-6-(3-chloro-4-methoxyphenyl)-3-ethyl-N-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is sourced from PubChem (CID 92670148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).