(6S,7R)-N-(2-ethylphenyl)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide

C21H23N5OS — CID 40979708

IUPAC(6S,7R)-N-(2-ethylphenyl)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCCc1ccccc1NC(=O)[C@@H]1Sc2nnc(C)n2N[C@H]1c1ccc(C)cc1
InChIInChI=1S/C21H23N5OS/c1-4-15-7-5-6-8-17(15)22-20(27)19-18(16-11-9-13(2)10-12-16)25-26-14(3)23-24-21(26)28-19/h5-12,18-19,25H,4H2,1-3H3,(H,22,27)/t18-,19+/m0/s1
InChIKeyMPVLGYSRJPAQKS-RBUKOAKNSA-N
MW393.52 g/mol
LogP3.86
Rot. Bonds4

About (6S,7R)-N-(2-ethylphenyl)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide

(6S,7R)-N-(2-ethylphenyl)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (PubChem CID 40979708) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is (6S,7R)-N-(2-ethylphenyl)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.

Molecular Properties

Compound Name(6S,7R)-N-(2-ethylphenyl)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
PubChem CID40979708
Molecular FormulaC21H23N5OS
Molecular Weight393.52 g/mol
Exact Mass393.16
IUPAC Name(6S,7R)-N-(2-ethylphenyl)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCCc1ccccc1NC(=O)[C@@H]1Sc2nnc(C)n2N[C@H]1c1ccc(C)cc1
InChIInChI=1S/C21H23N5OS/c1-4-15-7-5-6-8-17(15)22-20(27)19-18(16-11-9-13(2)10-12-16)25-26-14(3)23-24-21(26)28-19/h5-12,18-19,25H,4H2,1-3H3,(H,22,27)/t18-,19+/m0/s1
InChIKeyMPVLGYSRJPAQKS-RBUKOAKNSA-N
XLogP3.86
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(6S,7R)-N-(2-ethylphenyl)-6-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 92651355
N-(2-ethylphenyl)-6-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 21230884
(6R,7R)-N-(2-ethylphenyl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979228
(6S,7S)-N-(2-chlorophenyl)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979705
(6S,7S)-N-(2-methoxyphenyl)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979741
(6R,7R)-N-(2-ethylphenyl)-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980518
(6R,7S)-N-(2-ethylphenyl)-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980517
(6R,7R)-N-(2-ethylphenyl)-6-(4-methylphenyl)-3-(phenoxymethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 41005628
(6S,7S)-3-ethyl-N-(2-methylphenyl)-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40643978
N-(2-ethylphenyl)-6-phenyl-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17186300
(6R,7R)-N-(3-chloro-2-methylphenyl)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979761
(6S,7R)-3-ethyl-N-(2-ethylphenyl)-6-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40644228

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-N-(2-ethylphenyl)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The IUPAC name of (6S,7R)-N-(2-ethylphenyl)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (CID 40979708) is (6S,7R)-N-(2-ethylphenyl)-3-methyl-6-(4-methylphenyl)-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)-N-(2-ethylphenyl)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The canonical SMILES for (6S,7R)-N-(2-ethylphenyl)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is CCc1ccccc1NC(=O)[C@@H]1Sc2nnc(C)n2N[C@H]1c1ccc(C)cc1.
What is the InChIKey of (6S,7R)-N-(2-ethylphenyl)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The InChIKey is MPVLGYSRJPAQKS-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H23N5OS/c1-4-15-7-5-6-8-17(15)22-20(27)19-18(16-11-9-13(2)10-12-16)25-26-14(3)23-24-21(26)28-19/h5-12,18-19,25H,4H2,1-3H3,(H,22,27)/t18-,19+/m0/s1.
What are the key properties of (6S,7R)-N-(2-ethylphenyl)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
(6S,7R)-N-(2-ethylphenyl)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide has a molecular weight of 393.52 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-N-(2-ethylphenyl)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is sourced from PubChem (CID 40979708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).