1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-5-(dithiolan-3-yl)pentan-1-one

C19H25F2NOS3 — CID 121163817

IUPAC1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-5-(dithiolan-3-yl)pentan-1-one
SMILESO=C(CCCCC1CCSS1)N1CCSC(c2cc(F)ccc2F)CC1
InChIInChI=1S/C19H25F2NOS3/c20-14-5-6-17(21)16(13-14)18-7-9-22(10-12-24-18)19(23)4-2-1-3-15-8-11-25-26-15/h5-6,13,15,18H,1-4,7-12H2
InChIKeyXSGPMVIZXQFEMU-UHFFFAOYSA-N
MW417.61 g/mol
LogP5.69
Rot. Bonds6

About 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-5-(dithiolan-3-yl)pentan-1-one

1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-5-(dithiolan-3-yl)pentan-1-one (PubChem CID 121163817) has the molecular formula C19H25F2NOS3 and a molecular weight of 417.61 g/mol. Its IUPAC name is 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-5-(dithiolan-3-yl)pentan-1-one.

Molecular Properties

Compound Name1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-5-(dithiolan-3-yl)pentan-1-one
PubChem CID121163817
Molecular FormulaC19H25F2NOS3
Molecular Weight417.61 g/mol
Exact Mass417.11
IUPAC Name1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-5-(dithiolan-3-yl)pentan-1-one
SMILESO=C(CCCCC1CCSS1)N1CCSC(c2cc(F)ccc2F)CC1
InChIInChI=1S/C19H25F2NOS3/c20-14-5-6-17(21)16(13-14)18-7-9-22(10-12-24-18)19(23)4-2-1-3-15-8-11-25-26-15/h5-6,13,15,18H,1-4,7-12H2
InChIKeyXSGPMVIZXQFEMU-UHFFFAOYSA-N
XLogP5.69
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.61
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-5-(dithiolan-3-yl)pentan-1-one?
The IUPAC name of 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-5-(dithiolan-3-yl)pentan-1-one (CID 121163817) is 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-5-(dithiolan-3-yl)pentan-1-one.
What is the SMILES notation for 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-5-(dithiolan-3-yl)pentan-1-one?
The canonical SMILES for 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-5-(dithiolan-3-yl)pentan-1-one is O=C(CCCCC1CCSS1)N1CCSC(c2cc(F)ccc2F)CC1.
What is the InChIKey of 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-5-(dithiolan-3-yl)pentan-1-one?
The InChIKey is XSGPMVIZXQFEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2NOS3/c20-14-5-6-17(21)16(13-14)18-7-9-22(10-12-24-18)19(23)4-2-1-3-15-8-11-25-26-15/h5-6,13,15,18H,1-4,7-12H2.
What are the key properties of 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-5-(dithiolan-3-yl)pentan-1-one?
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-5-(dithiolan-3-yl)pentan-1-one has a molecular weight of 417.61 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-5-(dithiolan-3-yl)pentan-1-one is sourced from PubChem (CID 121163817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).