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

C15H21FN2O2S — CID 63308316

IUPAC2-(2-fluorophenyl)sulfanyl-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(CSc1ccccc1F)N1CCCN(CCO)CC1
InChIInChI=1S/C15H21FN2O2S/c16-13-4-1-2-5-14(13)21-12-15(20)18-7-3-6-17(8-9-18)10-11-19/h1-2,4-5,19H,3,6-12H2
InChIKeyGUTXKSIVECMDLN-UHFFFAOYSA-N
MW312.41 g/mol
LogP1.44
Rot. Bonds5

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

2-(2-fluorophenyl)sulfanyl-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 63308316) has the molecular formula C15H21FN2O2S and a molecular weight of 312.41 g/mol. Its IUPAC name is 2-(2-fluorophenyl)sulfanyl-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-fluorophenyl)sulfanyl-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
PubChem CID63308316
Molecular FormulaC15H21FN2O2S
Molecular Weight312.41 g/mol
Exact Mass312.13
IUPAC Name2-(2-fluorophenyl)sulfanyl-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(CSc1ccccc1F)N1CCCN(CCO)CC1
InChIInChI=1S/C15H21FN2O2S/c16-13-4-1-2-5-14(13)21-12-15(20)18-7-3-6-17(8-9-18)10-11-19/h1-2,4-5,19H,3,6-12H2
InChIKeyGUTXKSIVECMDLN-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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Related Compounds

2-(2-fluorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 39965228
2-(2,4-difluorophenyl)sulfanyl-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 43393816
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylsulfanylethanone
CID 63308244
[4-[2-(2-fluorophenyl)sulfanylethyl]-1,4-diazepan-1-yl]-phenylmethanone
CID 78848999
2-(2-fluorophenyl)sulfanyl-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 55359683
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-(2-hydroxyphenoxy)ethanone
CID 63308669
(2-bromo-6-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 114560153
(2-chloro-3-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 81461505
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 63308450
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-fluorophenyl)sulfanylethanone
CID 106671689
2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanylbenzoic acid
CID 43351408
2-(3-fluorophenoxy)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
CID 63308620

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)sulfanyl-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(2-fluorophenyl)sulfanyl-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone (CID 63308316) is 2-(2-fluorophenyl)sulfanyl-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(2-fluorophenyl)sulfanyl-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(2-fluorophenyl)sulfanyl-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone is O=C(CSc1ccccc1F)N1CCCN(CCO)CC1.
What is the InChIKey of 2-(2-fluorophenyl)sulfanyl-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is GUTXKSIVECMDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2S/c16-13-4-1-2-5-14(13)21-12-15(20)18-7-3-6-17(8-9-18)10-11-19/h1-2,4-5,19H,3,6-12H2.
What are the key properties of 2-(2-fluorophenyl)sulfanyl-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone?
2-(2-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-(2-fluorophenyl)sulfanyl-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 63308316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).