[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-[2-(trifluoromethyl)phenyl]methanone

C18H23F3N2O2S — CID 90569206

IUPAC[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1C(F)(F)F)N1CCCSCC1CN1CCOCC1
InChIInChI=1S/C18H23F3N2O2S/c19-18(20,21)16-5-2-1-4-15(16)17(24)23-6-3-11-26-13-14(23)12-22-7-9-25-10-8-22/h1-2,4-5,14H,3,6-13H2
InChIKeyBSXPTXNYRFGTHB-UHFFFAOYSA-N
MW388.46 g/mol
LogP2.99
Rot. Bonds3

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

[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 90569206) has the molecular formula C18H23F3N2O2S and a molecular weight of 388.46 g/mol. Its IUPAC name is [3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-[2-(trifluoromethyl)phenyl]methanone
PubChem CID90569206
Molecular FormulaC18H23F3N2O2S
Molecular Weight388.46 g/mol
Exact Mass388.14
IUPAC Name[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1C(F)(F)F)N1CCCSCC1CN1CCOCC1
InChIInChI=1S/C18H23F3N2O2S/c19-18(20,21)16-5-2-1-4-15(16)17(24)23-6-3-11-26-13-14(23)12-22-7-9-25-10-8-22/h1-2,4-5,14H,3,6-13H2
InChIKeyBSXPTXNYRFGTHB-UHFFFAOYSA-N
XLogP2.99
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-naphthalen-1-ylmethanone
CID 90569209
[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-(2-nitrophenyl)methanone
CID 90569198
(5-chlorothiophen-2-yl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 97041203
(4-tert-butylphenyl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 97041155
(2-iodophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568446
(3R)-3-(morpholin-4-ylmethyl)-N-phenyl-1,4-thiazepane-4-carboxamide
CID 97105372
naphthalen-1-yl-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568465
(2-bromophenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568806
(3S)-N-(2-fluorophenyl)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 97105395
2,2-dimethyl-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one
CID 90569144
(2-phenoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568740
3-[3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carbonyl]-1H-pyridazin-6-one
CID 90569112

Frequently Asked Questions

What is the IUPAC name of [3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-[2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-[2-(trifluoromethyl)phenyl]methanone (CID 90569206) is [3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-[2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-[2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-[2-(trifluoromethyl)phenyl]methanone is O=C(c1ccccc1C(F)(F)F)N1CCCSCC1CN1CCOCC1.
What is the InChIKey of [3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-[2-(trifluoromethyl)phenyl]methanone?
The InChIKey is BSXPTXNYRFGTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O2S/c19-18(20,21)16-5-2-1-4-15(16)17(24)23-6-3-11-26-13-14(23)12-22-7-9-25-10-8-22/h1-2,4-5,14H,3,6-13H2.
What are the key properties of [3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-[2-(trifluoromethyl)phenyl]methanone?
[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-[2-(trifluoromethyl)phenyl]methanone has a molecular weight of 388.46 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-[2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 90569206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).