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

C16H20F2N2O2S — CID 90631931

IUPAC[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-morpholin-4-ylmethanone
SMILESO=C(N1CCOCC1)N1CCSC(c2cc(F)ccc2F)CC1
InChIInChI=1S/C16H20F2N2O2S/c17-12-1-2-14(18)13(11-12)15-3-4-19(7-10-23-15)16(21)20-5-8-22-9-6-20/h1-2,11,15H,3-10H2
InChIKeyBWEBDYANZDNRNE-UHFFFAOYSA-N
MW342.41 g/mol
LogP2.90
Rot. Bonds1

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

[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-morpholin-4-ylmethanone (PubChem CID 90631931) has the molecular formula C16H20F2N2O2S and a molecular weight of 342.41 g/mol. Its IUPAC name is [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-morpholin-4-ylmethanone
PubChem CID90631931
Molecular FormulaC16H20F2N2O2S
Molecular Weight342.41 g/mol
Exact Mass342.12
IUPAC Name[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-morpholin-4-ylmethanone
SMILESO=C(N1CCOCC1)N1CCSC(c2cc(F)ccc2F)CC1
InChIInChI=1S/C16H20F2N2O2S/c17-12-1-2-14(18)13(11-12)15-3-4-19(7-10-23-15)16(21)20-5-8-22-9-6-20/h1-2,11,15H,3-10H2
InChIKeyBWEBDYANZDNRNE-UHFFFAOYSA-N
XLogP2.90
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-morpholin-4-ylmethanone?
The IUPAC name of [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-morpholin-4-ylmethanone (CID 90631931) is [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-morpholin-4-ylmethanone is O=C(N1CCOCC1)N1CCSC(c2cc(F)ccc2F)CC1.
What is the InChIKey of [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-morpholin-4-ylmethanone?
The InChIKey is BWEBDYANZDNRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N2O2S/c17-12-1-2-14(18)13(11-12)15-3-4-19(7-10-23-15)16(21)20-5-8-22-9-6-20/h1-2,11,15H,3-10H2.
What are the key properties of [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-morpholin-4-ylmethanone?
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-morpholin-4-ylmethanone has a molecular weight of 342.41 g/mol, XLogP of 2.90, 1 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]-morpholin-4-ylmethanone is sourced from PubChem (CID 90631931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).