(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

C21H22FN5OS — CID 40644034

IUPAC(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
SMILESCCc1ccc([C@@H]2Nn3c(CC)nnc3S[C@@H]2C(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C21H22FN5OS/c1-3-13-5-7-14(8-6-13)18-19(20(28)23-16-11-9-15(22)10-12-16)29-21-25-24-17(4-2)27(21)26-18/h5-12,18-19,26H,3-4H2,1-2H3,(H,23,28)/t18-,19-/m0/s1
InChIKeyFRWACPRDHSVAAO-OALUTQOASA-N
MW411.51 g/mol
LogP3.94
Rot. Bonds5

About (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

(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 (PubChem CID 40644034) has the molecular formula C21H22FN5OS and a molecular weight of 411.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID40644034
Molecular FormulaC21H22FN5OS
Molecular Weight411.51 g/mol
Exact Mass411.15
IUPAC Name(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
SMILESCCc1ccc([C@@H]2Nn3c(CC)nnc3S[C@@H]2C(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C21H22FN5OS/c1-3-13-5-7-14(8-6-13)18-19(20(28)23-16-11-9-15(22)10-12-16)29-21-25-24-17(4-2)27(21)26-18/h5-12,18-19,26H,3-4H2,1-2H3,(H,23,28)/t18-,19-/m0/s1
InChIKeyFRWACPRDHSVAAO-OALUTQOASA-N
XLogP3.94
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

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
(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,7R)-6-(4-chlorophenyl)-3-ethyl-N-(4-ethylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 92670141
N-(4-chlorophenyl)-3-ethyl-6-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17096308
(6R,7R)-N-(4-chlorophenyl)-3-ethyl-6-(4-ethylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40965652
(6S,7R)-N-(3,4-dimethylphenyl)-3-ethyl-6-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40644204
(6S,7S)-6-(4-ethylphenyl)-N-(4-methylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40644386
(6R,7S)-N-(4-fluorophenyl)-6-(4-methylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981685
N-(4-chlorophenyl)-6-(4-ethylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17132124
(6S,7R)-6-(4-ethylphenyl)-N-phenyl-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40644372
(6S,7S)-N-(4-ethylphenyl)-6-phenyl-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40644306
3-ethyl-6-(4-ethylphenyl)-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17096358

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1ccc([C@@H]2Nn3c(CC)nnc3S[C@@H]2C(=O)Nc2ccc(F)cc2)cc1.
What is the InChIKey of (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?
The InChIKey is FRWACPRDHSVAAO-OALUTQOASA-N. The full InChI is InChI=1S/C21H22FN5OS/c1-3-13-5-7-14(8-6-13)18-19(20(28)23-16-11-9-15(22)10-12-16)29-21-25-24-17(4-2)27(21)26-18/h5-12,18-19,26H,3-4H2,1-2H3,(H,23,28)/t18-,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 411.51 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 40644034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).