[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-pyridin-2-ylmethanone

C₁₇H₁₆F₂N₂OS — CID 90631750

About [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-pyridin-2-ylmethanone

[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-pyridin-2-ylmethanone (PubChem CID 90631750) has the molecular formula C₁₇H₁₆F₂N₂OS and a molecular weight of 334.39 g/mol. Its IUPAC name is [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-pyridin-2-ylmethanone.

Molecular Properties

• Compound Name: [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-pyridin-2-ylmethanone
• PubChem CID: 90631750
• Molecular Formula: C₁₇H₁₆F₂N₂OS
• Molecular Weight: 334.39 g/mol
• Exact Mass: 334.10
• IUPAC Name: [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-pyridin-2-ylmethanone
• SMILES: O=C(c1ccccn1)N1CCSC(c2cc(F)ccc2F)CC1
• InChI: InChI=1S/C17H16F2N2OS/c18-12-4-5-14(19)13(11-12)16-6-8-21(9-10-23-16)17(22)15-3-1-2-7-20-15/h1-5,7,11,16H,6,8-10H2
• InChIKey: FWOVYFDOCBANCO-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 33.20 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	334.39
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-pyridin-2-ylmethanone?

The IUPAC name of [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-pyridin-2-ylmethanone (CID 90631750) is [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-pyridin-2-ylmethanone.

What is the SMILES notation for [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-pyridin-2-ylmethanone?

The canonical SMILES for [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-pyridin-2-ylmethanone is O=C(c1ccccn1)N1CCSC(c2cc(F)ccc2F)CC1.

What is the InChIKey of [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-pyridin-2-ylmethanone?

The InChIKey is FWOVYFDOCBANCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2OS/c18-12-4-5-14(19)13(11-12)16-6-8-21(9-10-23-16)17(22)15-3-1-2-7-20-15/h1-5,7,11,16H,6,8-10H2.

What are the key properties of [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-pyridin-2-ylmethanone?

[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-pyridin-2-ylmethanone has a molecular weight of 334.39 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 90631750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 90631750 — identifiers, structure, computed properties (public domain)

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