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

C23H24F3N5OS — CID 41005371

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

(6S,7R)-6-(4-ethylphenyl)-3-propyl-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (PubChem CID 41005371) has the molecular formula C23H24F3N5OS and a molecular weight of 475.54 g/mol. Its IUPAC name is (6S,7R)-6-(4-ethylphenyl)-3-propyl-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.

Molecular Properties

• Compound Name: (6S,7R)-6-(4-ethylphenyl)-3-propyl-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
• PubChem CID: 41005371
• Molecular Formula: C23H24F3N5OS
• Molecular Weight: 475.54 g/mol
• Exact Mass: 475.17
• IUPAC Name: (6S,7R)-6-(4-ethylphenyl)-3-propyl-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
• SMILES: CCCc1nnc2n1N[C@@H](c1ccc(CC)cc1)[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)S2
• InChI: InChI=1S/C23H24F3N5OS/c1-3-6-18-28-29-22-31(18)30-19(15-11-9-14(4-2)10-12-15)20(33-22)21(32)27-17-8-5-7-16(13-17)23(24,25)26/h5,7-13,19-20,30H,3-4,6H2,1-2H3,(H,27,32)/t19-,20+/m0/s1
• InChIKey: JORMGEWPTXJISF-VQTJNVASSA-N
• XLogP: 5.21
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.54
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-6-(4-ethylphenyl)-3-propyl-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?

The IUPAC name of (6S,7R)-6-(4-ethylphenyl)-3-propyl-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (CID 41005371) is (6S,7R)-6-(4-ethylphenyl)-3-propyl-N-[3-(trifluoromethyl)phenyl]-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-(4-ethylphenyl)-3-propyl-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?

The canonical SMILES for (6S,7R)-6-(4-ethylphenyl)-3-propyl-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is CCCc1nnc2n1N[C@@H](c1ccc(CC)cc1)[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)S2.

What is the InChIKey of (6S,7R)-6-(4-ethylphenyl)-3-propyl-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?

The InChIKey is JORMGEWPTXJISF-VQTJNVASSA-N. The full InChI is InChI=1S/C23H24F3N5OS/c1-3-6-18-28-29-22-31(18)30-19(15-11-9-14(4-2)10-12-15)20(33-22)21(32)27-17-8-5-7-16(13-17)23(24,25)26/h5,7-13,19-20,30H,3-4,6H2,1-2H3,(H,27,32)/t19-,20+/m0/s1.

What are the key properties of (6S,7R)-6-(4-ethylphenyl)-3-propyl-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?

(6S,7R)-6-(4-ethylphenyl)-3-propyl-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide has a molecular weight of 475.54 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-6-(4-ethylphenyl)-3-propyl-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is sourced from PubChem (CID 41005371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).