2-(4-fluorophenyl)sulfanyl-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone

C15H21FN2O2S — CID 63308856

IUPAC2-(4-fluorophenyl)sulfanyl-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(CSc1ccc(F)cc1)N1CCCN(CCO)CC1
InChIInChI=1S/C15H21FN2O2S/c16-13-2-4-14(5-3-13)21-12-15(20)18-7-1-6-17(8-9-18)10-11-19/h2-5,19H,1,6-12H2
InChIKeyLIJCEBVBUOGYHZ-UHFFFAOYSA-N
MW312.41 g/mol
LogP1.44
Rot. Bonds5

About 2-(4-fluorophenyl)sulfanyl-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone

2-(4-fluorophenyl)sulfanyl-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 63308856) has the molecular formula C15H21FN2O2S and a molecular weight of 312.41 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanyl-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfanyl-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
PubChem CID63308856
Molecular FormulaC15H21FN2O2S
Molecular Weight312.41 g/mol
Exact Mass312.13
IUPAC Name2-(4-fluorophenyl)sulfanyl-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(CSc1ccc(F)cc1)N1CCCN(CCO)CC1
InChIInChI=1S/C15H21FN2O2S/c16-13-2-4-14(5-3-13)21-12-15(20)18-7-1-6-17(8-9-18)10-11-19/h2-5,19H,1,6-12H2
InChIKeyLIJCEBVBUOGYHZ-UHFFFAOYSA-N
XLogP1.44
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfanyl-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)sulfanyl-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone (CID 63308856) is 2-(4-fluorophenyl)sulfanyl-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)sulfanyl-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)sulfanyl-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone is O=C(CSc1ccc(F)cc1)N1CCCN(CCO)CC1.
What is the InChIKey of 2-(4-fluorophenyl)sulfanyl-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is LIJCEBVBUOGYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2S/c16-13-2-4-14(5-3-13)21-12-15(20)18-7-1-6-17(8-9-18)10-11-19/h2-5,19H,1,6-12H2.
What are the key properties of 2-(4-fluorophenyl)sulfanyl-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone?
2-(4-fluorophenyl)sulfanyl-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 312.41 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfanyl-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 63308856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).