(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

C21H22FN5OS — CID 40981685

IUPAC(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
SMILESCCCc1nnc2n1N[C@H](c1ccc(C)cc1)[C@@H](C(=O)Nc1ccc(F)cc1)S2
InChIInChI=1S/C21H22FN5OS/c1-3-4-17-24-25-21-27(17)26-18(14-7-5-13(2)6-8-14)19(29-21)20(28)23-16-11-9-15(22)10-12-16/h5-12,18-19,26H,3-4H2,1-2H3,(H,23,28)/t18-,19+/m1/s1
InChIKeyWRNPJSUUIUVHGK-MOPGFXCFSA-N
MW411.51 g/mol
LogP4.08
Rot. Bonds5

About (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

(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 (PubChem CID 40981685) has the molecular formula C21H22FN5OS and a molecular weight of 411.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID40981685
Molecular FormulaC21H22FN5OS
Molecular Weight411.51 g/mol
Exact Mass411.15
IUPAC Name(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
SMILESCCCc1nnc2n1N[C@H](c1ccc(C)cc1)[C@@H](C(=O)Nc1ccc(F)cc1)S2
InChIInChI=1S/C21H22FN5OS/c1-3-4-17-24-25-21-27(17)26-18(14-7-5-13(2)6-8-14)19(29-21)20(28)23-16-11-9-15(22)10-12-16/h5-12,18-19,26H,3-4H2,1-2H3,(H,23,28)/t18-,19+/m1/s1
InChIKeyWRNPJSUUIUVHGK-MOPGFXCFSA-N
XLogP4.08
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 ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(6R,7S)-6-(4-fluorophenyl)-N-phenyl-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40644389
(6R,7S)-N-(4-fluorophenyl)-6-phenyl-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40644245
(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-methylphenyl)-6-phenyl-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40644273
(6S,7R)-N-(3,4-dimethylphenyl)-6-(4-fluorophenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 92670176
(6R,7R)-N-(3,4-dimethylphenyl)-6-(4-fluorophenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 92670172
6-(4-ethoxyphenyl)-N-(4-fluorophenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17101678
(6R,7S)-N-(4-ethoxyphenyl)-6-(4-fluorophenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 92670189
(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
(6S,7S)-N-(3-methylphenyl)-6-(4-methylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40644326
(6S,7R)-N-(3-methylphenyl)-6-(4-methylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40644324
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCc1nnc2n1N[C@H](c1ccc(C)cc1)[C@@H](C(=O)Nc1ccc(F)cc1)S2.
What is the InChIKey of (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?
The InChIKey is WRNPJSUUIUVHGK-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H22FN5OS/c1-3-4-17-24-25-21-27(17)26-18(14-7-5-13(2)6-8-14)19(29-21)20(28)23-16-11-9-15(22)10-12-16/h5-12,18-19,26H,3-4H2,1-2H3,(H,23,28)/t18-,19+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 411.51 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 40981685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).