2-(4-fluorophenyl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone

C18H25FN2O2S — CID 71801867

IUPAC2-(4-fluorophenyl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CCCSCC1CN1CCOCC1
InChIInChI=1S/C18H25FN2O2S/c19-16-4-2-15(3-5-16)12-18(22)21-6-1-11-24-14-17(21)13-20-7-9-23-10-8-20/h2-5,17H,1,6-14H2
InChIKeyOADLFTACZPOKNK-UHFFFAOYSA-N
MW352.48 g/mol
LogP2.03
Rot. Bonds4

About 2-(4-fluorophenyl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone

2-(4-fluorophenyl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone (PubChem CID 71801867) has the molecular formula C18H25FN2O2S and a molecular weight of 352.48 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone
PubChem CID71801867
Molecular FormulaC18H25FN2O2S
Molecular Weight352.48 g/mol
Exact Mass352.16
IUPAC Name2-(4-fluorophenyl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CCCSCC1CN1CCOCC1
InChIInChI=1S/C18H25FN2O2S/c19-16-4-2-15(3-5-16)12-18(22)21-6-1-11-24-14-17(21)13-20-7-9-23-10-8-20/h2-5,17H,1,6-14H2
InChIKeyOADLFTACZPOKNK-UHFFFAOYSA-N
XLogP2.03
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone (CID 71801867) is 2-(4-fluorophenyl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone is O=C(Cc1ccc(F)cc1)N1CCCSCC1CN1CCOCC1.
What is the InChIKey of 2-(4-fluorophenyl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone?
The InChIKey is OADLFTACZPOKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O2S/c19-16-4-2-15(3-5-16)12-18(22)21-6-1-11-24-14-17(21)13-20-7-9-23-10-8-20/h2-5,17H,1,6-14H2.
What are the key properties of 2-(4-fluorophenyl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone?
2-(4-fluorophenyl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone has a molecular weight of 352.48 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone is sourced from PubChem (CID 71801867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).