[2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone

C21H22F3N7OS — CID 112827879

About [2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone

[2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone (PubChem CID 112827879) has the molecular formula C21H22F3N7OS and a molecular weight of 477.52 g/mol. Its IUPAC name is [2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone.

Molecular Properties

• Compound Name: [2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone
• PubChem CID: 112827879
• Molecular Formula: C21H22F3N7OS
• Molecular Weight: 477.52 g/mol
• Exact Mass: 477.16
• IUPAC Name: [2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone
• SMILES: CC1CCN(C(=O)C2CCN(c3ccc4nnnn4n3)CC2)c2cc(C(F)(F)F)ccc2S1
• InChI: InChI=1S/C21H22F3N7OS/c1-13-6-11-30(16-12-15(21(22,23)24)2-3-17(16)33-13)20(32)14-7-9-29(10-8-14)19-5-4-18-25-27-28-31(18)26-19/h2-5,12-14H,6-11H2,1H3
• InChIKey: XTELGQRYEYZTCO-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 79.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.52
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone?

The IUPAC name of [2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone (CID 112827879) is [2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone.

What is the SMILES notation for [2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone?

The canonical SMILES for [2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone is CC1CCN(C(=O)C2CCN(c3ccc4nnnn4n3)CC2)c2cc(C(F)(F)F)ccc2S1.

What is the InChIKey of [2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone?

The InChIKey is XTELGQRYEYZTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N7OS/c1-13-6-11-30(16-12-15(21(22,23)24)2-3-17(16)33-13)20(32)14-7-9-29(10-8-14)19-5-4-18-25-27-28-31(18)26-19/h2-5,12-14H,6-11H2,1H3.

What are the key properties of [2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone?

[2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone has a molecular weight of 477.52 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone is sourced from PubChem (CID 112827879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).