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

C20H21N5O2S — CID 40643931

IUPAC(6R,7R)-3-ethyl-N-(4-methoxyphenyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCCc1nnc2n1N[C@H](c1ccccc1)[C@H](C(=O)Nc1ccc(OC)cc1)S2
InChIInChI=1S/C20H21N5O2S/c1-3-16-22-23-20-25(16)24-17(13-7-5-4-6-8-13)18(28-20)19(26)21-14-9-11-15(27-2)12-10-14/h4-12,17-18,24H,3H2,1-2H3,(H,21,26)/t17-,18-/m1/s1
InChIKeyCANGYCQGAQMBEK-QZTJIDSGSA-N
MW395.49 g/mol
LogP3.25
Rot. Bonds5

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

(6R,7R)-3-ethyl-N-(4-methoxyphenyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (PubChem CID 40643931) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is (6R,7R)-3-ethyl-N-(4-methoxyphenyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.

Molecular Properties

Compound Name(6R,7R)-3-ethyl-N-(4-methoxyphenyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
PubChem CID40643931
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC Name(6R,7R)-3-ethyl-N-(4-methoxyphenyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCCc1nnc2n1N[C@H](c1ccccc1)[C@H](C(=O)Nc1ccc(OC)cc1)S2
InChIInChI=1S/C20H21N5O2S/c1-3-16-22-23-20-25(16)24-17(13-7-5-4-6-8-13)18(28-20)19(26)21-14-9-11-15(27-2)12-10-14/h4-12,17-18,24H,3H2,1-2H3,(H,21,26)/t17-,18-/m1/s1
InChIKeyCANGYCQGAQMBEK-QZTJIDSGSA-N
XLogP3.25
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

(6R,7R)-N-(4-chlorophenyl)-3-ethyl-6-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40965712
(6R,7S)-N-(4-ethoxyphenyl)-3-ethyl-6-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40965777
3-ethyl-N-(3-methoxyphenyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17096236
(6S,7S)-3-ethyl-N-(4-methylphenyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40643902
(6S,7S)-6-(4-methoxyphenyl)-N-phenyl-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40644410
(6S,7S)-N-(4-methoxyphenyl)-3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979006
(6R,7R)-N-(4-methoxyphenyl)-3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979002
(6R,7R)-6-(4-methoxyphenyl)-3-(phenoxymethyl)-N-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 41005433
(6R,7S)-6-(4-methoxyphenyl)-3-(phenoxymethyl)-N-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 41005435
(6S,7S)-6-(4-methoxyphenyl)-3-(phenoxymethyl)-N-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 41005436
6-(4-methoxyphenyl)-3-(phenoxymethyl)-N-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17132135
(6S,7R)-N-(2-chlorophenyl)-3-ethyl-6-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40965733

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-ethyl-N-(4-methoxyphenyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The IUPAC name of (6R,7R)-3-ethyl-N-(4-methoxyphenyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (CID 40643931) is (6R,7R)-3-ethyl-N-(4-methoxyphenyl)-6-phenyl-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)-3-ethyl-N-(4-methoxyphenyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The canonical SMILES for (6R,7R)-3-ethyl-N-(4-methoxyphenyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is CCc1nnc2n1N[C@H](c1ccccc1)[C@H](C(=O)Nc1ccc(OC)cc1)S2.
What is the InChIKey of (6R,7R)-3-ethyl-N-(4-methoxyphenyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The InChIKey is CANGYCQGAQMBEK-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-3-16-22-23-20-25(16)24-17(13-7-5-4-6-8-13)18(28-20)19(26)21-14-9-11-15(27-2)12-10-14/h4-12,17-18,24H,3H2,1-2H3,(H,21,26)/t17-,18-/m1/s1.
What are the key properties of (6R,7R)-3-ethyl-N-(4-methoxyphenyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
(6R,7R)-3-ethyl-N-(4-methoxyphenyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide has a molecular weight of 395.49 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-3-ethyl-N-(4-methoxyphenyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is sourced from PubChem (CID 40643931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).