1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylsulfanylethanone

C13H20N2O2S2 — CID 63308244

IUPAC1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylsulfanylethanone
SMILESO=C(CSc1cccs1)N1CCCN(CCO)CC1
InChIInChI=1S/C13H20N2O2S2/c16-9-8-14-4-2-5-15(7-6-14)12(17)11-19-13-3-1-10-18-13/h1,3,10,16H,2,4-9,11H2
InChIKeyXTQIBENRTAYFPX-UHFFFAOYSA-N
MW300.45 g/mol
LogP1.37
Rot. Bonds5

About 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylsulfanylethanone

1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylsulfanylethanone (PubChem CID 63308244) has the molecular formula C13H20N2O2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylsulfanylethanone
PubChem CID63308244
Molecular FormulaC13H20N2O2S2
Molecular Weight300.45 g/mol
Exact Mass300.10
IUPAC Name1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylsulfanylethanone
SMILESO=C(CSc1cccs1)N1CCCN(CCO)CC1
InChIInChI=1S/C13H20N2O2S2/c16-9-8-14-4-2-5-15(7-6-14)12(17)11-19-13-3-1-10-18-13/h1,3,10,16H,2,4-9,11H2
InChIKeyXTQIBENRTAYFPX-UHFFFAOYSA-N
XLogP1.37
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-fluorophenyl)sulfanyl-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
CID 63308316
1-(4-hydroxypiperidin-1-yl)-2-thiophen-2-ylsulfanylethanone
CID 43427796
1-[3-(2-hydroxyethyl)piperidin-1-yl]-2-thiophen-2-ylsulfanylethanone
CID 62372000
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-(2-hydroxyphenoxy)ethanone
CID 63308669
2-[1-(2-thiophen-2-ylsulfanylacetyl)piperidin-4-yl]acetic acid
CID 78980678
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-pyridin-4-ylethanone
CID 63308156
N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide
CID 43390914
1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylsulfanylethanone
CID 30885271
4-ethyl-1-(2-thiophen-2-ylsulfanylacetyl)piperidine-4-carboxylic acid
CID 63125405
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 63308450
2-(3-aminophenyl)sulfanyl-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 18894944
(2,6-dihydroxyphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107689707

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylsulfanylethanone?
The IUPAC name of 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylsulfanylethanone (CID 63308244) is 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylsulfanylethanone.
What is the SMILES notation for 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylsulfanylethanone?
The canonical SMILES for 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylsulfanylethanone is O=C(CSc1cccs1)N1CCCN(CCO)CC1.
What is the InChIKey of 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylsulfanylethanone?
The InChIKey is XTQIBENRTAYFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S2/c16-9-8-14-4-2-5-15(7-6-14)12(17)11-19-13-3-1-10-18-13/h1,3,10,16H,2,4-9,11H2.
What are the key properties of 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylsulfanylethanone?
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylsulfanylethanone has a molecular weight of 300.45 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylsulfanylethanone is sourced from PubChem (CID 63308244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).