1-(1,4-diazepan-1-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride

C13H22ClN3O2S — CID 119414034

IUPAC1-(1,4-diazepan-1-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride
SMILESCc1noc(C)c1CSCC(=O)N1CCCNCC1.Cl
InChIInChI=1S/C13H21N3O2S.ClH/c1-10-12(11(2)18-15-10)8-19-9-13(17)16-6-3-4-14-5-7-16;/h14H,3-9H2,1-2H3;1H
InChIKeyREFZHSLJNGKERQ-UHFFFAOYSA-N
MW319.86 g/mol
LogP1.77
Rot. Bonds4

About 1-(1,4-diazepan-1-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride

1-(1,4-diazepan-1-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride (PubChem CID 119414034) has the molecular formula C13H22ClN3O2S and a molecular weight of 319.86 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride
PubChem CID119414034
Molecular FormulaC13H22ClN3O2S
Molecular Weight319.86 g/mol
Exact Mass319.11
IUPAC Name1-(1,4-diazepan-1-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride
SMILESCc1noc(C)c1CSCC(=O)N1CCCNCC1.Cl
InChIInChI=1S/C13H21N3O2S.ClH/c1-10-12(11(2)18-15-10)8-19-9-13(17)16-6-3-4-14-5-7-16;/h14H,3-9H2,1-2H3;1H
InChIKeyREFZHSLJNGKERQ-UHFFFAOYSA-N
XLogP1.77
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.86
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride?
The IUPAC name of 1-(1,4-diazepan-1-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride (CID 119414034) is 1-(1,4-diazepan-1-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride is Cc1noc(C)c1CSCC(=O)N1CCCNCC1.Cl.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride?
The InChIKey is REFZHSLJNGKERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S.ClH/c1-10-12(11(2)18-15-10)8-19-9-13(17)16-6-3-4-14-5-7-16;/h14H,3-9H2,1-2H3;1H.
What are the key properties of 1-(1,4-diazepan-1-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride?
1-(1,4-diazepan-1-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride has a molecular weight of 319.86 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride is sourced from PubChem (CID 119414034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).