[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-[3-(trifluoromethyl)phenyl]methanone

C20H20F3NOS — CID 121163717

IUPAC[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCc1ccccc1C1CCN(C(=O)c2cccc(C(F)(F)F)c2)CCS1
InChIInChI=1S/C20H20F3NOS/c1-14-5-2-3-8-17(14)18-9-10-24(11-12-26-18)19(25)15-6-4-7-16(13-15)20(21,22)23/h2-8,13,18H,9-12H2,1H3
InChIKeySIOBYLHTNRZZNT-UHFFFAOYSA-N
MW379.45 g/mol
LogP5.33
Rot. Bonds2

About [7-(2-methylphenyl)-1,4-thiazepan-4-yl]-[3-(trifluoromethyl)phenyl]methanone

[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 121163717) has the molecular formula C20H20F3NOS and a molecular weight of 379.45 g/mol. Its IUPAC name is [7-(2-methylphenyl)-1,4-thiazepan-4-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID121163717
Molecular FormulaC20H20F3NOS
Molecular Weight379.45 g/mol
Exact Mass379.12
IUPAC Name[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCc1ccccc1C1CCN(C(=O)c2cccc(C(F)(F)F)c2)CCS1
InChIInChI=1S/C20H20F3NOS/c1-14-5-2-3-8-17(14)18-9-10-24(11-12-26-18)19(25)15-6-4-7-16(13-15)20(21,22)23/h2-8,13,18H,9-12H2,1H3
InChIKeySIOBYLHTNRZZNT-UHFFFAOYSA-N
XLogP5.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.45
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [7-(2-methylphenyl)-1,4-thiazepan-4-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [7-(2-methylphenyl)-1,4-thiazepan-4-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 121163717) is [7-(2-methylphenyl)-1,4-thiazepan-4-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [7-(2-methylphenyl)-1,4-thiazepan-4-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [7-(2-methylphenyl)-1,4-thiazepan-4-yl]-[3-(trifluoromethyl)phenyl]methanone is Cc1ccccc1C1CCN(C(=O)c2cccc(C(F)(F)F)c2)CCS1.
What is the InChIKey of [7-(2-methylphenyl)-1,4-thiazepan-4-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is SIOBYLHTNRZZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NOS/c1-14-5-2-3-8-17(14)18-9-10-24(11-12-26-18)19(25)15-6-4-7-16(13-15)20(21,22)23/h2-8,13,18H,9-12H2,1H3.
What are the key properties of [7-(2-methylphenyl)-1,4-thiazepan-4-yl]-[3-(trifluoromethyl)phenyl]methanone?
[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 379.45 g/mol, XLogP of 5.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-methylphenyl)-1,4-thiazepan-4-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 121163717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).