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

C15H22N2O2S — CID 107226666

IUPAC1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-(4-sulfanylphenyl)ethanone
SMILESO=C(Cc1ccc(S)cc1)N1CCCN(CCO)CC1
InChIInChI=1S/C15H22N2O2S/c18-11-10-16-6-1-7-17(9-8-16)15(19)12-13-2-4-14(20)5-3-13/h2-5,18,20H,1,6-12H2
InChIKeyUHOTWVHEFXJRDR-UHFFFAOYSA-N
MW294.42 g/mol
LogP1.04
Rot. Bonds4

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

1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-(4-sulfanylphenyl)ethanone (PubChem CID 107226666) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-(4-sulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-(4-sulfanylphenyl)ethanone
PubChem CID107226666
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-(4-sulfanylphenyl)ethanone
SMILESO=C(Cc1ccc(S)cc1)N1CCCN(CCO)CC1
InChIInChI=1S/C15H22N2O2S/c18-11-10-16-6-1-7-17(9-8-16)15(19)12-13-2-4-14(20)5-3-13/h2-5,18,20H,1,6-12H2
InChIKeyUHOTWVHEFXJRDR-UHFFFAOYSA-N
XLogP1.04
TPSA43.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-pyridin-4-ylethanone
CID 63308156
4-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzonitrile
CID 107223052
1-pyrrolidin-1-yl-2-(4-sulfanylphenyl)ethanone
CID 107019336
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 43416163
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-pyridin-4-ylethanone
CID 43501406
2-(3-chlorophenyl)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
CID 63309755
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 43390899
1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone
CID 80665628
1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 43251745
(2-chloro-5-sulfanylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107226673
2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110798689
2-(3-bromo-4-fluorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 71939675

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-(4-sulfanylphenyl)ethanone?
The IUPAC name of 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-(4-sulfanylphenyl)ethanone (CID 107226666) is 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-(4-sulfanylphenyl)ethanone.
What is the SMILES notation for 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-(4-sulfanylphenyl)ethanone?
The canonical SMILES for 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-(4-sulfanylphenyl)ethanone is O=C(Cc1ccc(S)cc1)N1CCCN(CCO)CC1.
What is the InChIKey of 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-(4-sulfanylphenyl)ethanone?
The InChIKey is UHOTWVHEFXJRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c18-11-10-16-6-1-7-17(9-8-16)15(19)12-13-2-4-14(20)5-3-13/h2-5,18,20H,1,6-12H2.
What are the key properties of 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-(4-sulfanylphenyl)ethanone?
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-(4-sulfanylphenyl)ethanone has a molecular weight of 294.42 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-(4-sulfanylphenyl)ethanone is sourced from PubChem (CID 107226666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).