1-(4-acetyl-1,4-diazepan-1-yl)-2-thiomorpholin-3-ylethanone;hydrochloride

C13H24ClN3O2S — CID 119934846

IUPAC1-(4-acetyl-1,4-diazepan-1-yl)-2-thiomorpholin-3-ylethanone;hydrochloride
SMILESCC(=O)N1CCCN(C(=O)CC2CSCCN2)CC1.Cl
InChIInChI=1S/C13H23N3O2S.ClH/c1-11(17)15-4-2-5-16(7-6-15)13(18)9-12-10-19-8-3-14-12;/h12,14H,2-10H2,1H3;1H
InChIKeyAMWAZVDITMWSJT-UHFFFAOYSA-N
MW321.87 g/mol
LogP0.58
Rot. Bonds2

About 1-(4-acetyl-1,4-diazepan-1-yl)-2-thiomorpholin-3-ylethanone;hydrochloride

1-(4-acetyl-1,4-diazepan-1-yl)-2-thiomorpholin-3-ylethanone;hydrochloride (PubChem CID 119934846) has the molecular formula C13H24ClN3O2S and a molecular weight of 321.87 g/mol. Its IUPAC name is 1-(4-acetyl-1,4-diazepan-1-yl)-2-thiomorpholin-3-ylethanone;hydrochloride.

Molecular Properties

Compound Name1-(4-acetyl-1,4-diazepan-1-yl)-2-thiomorpholin-3-ylethanone;hydrochloride
PubChem CID119934846
Molecular FormulaC13H24ClN3O2S
Molecular Weight321.87 g/mol
Exact Mass321.13
IUPAC Name1-(4-acetyl-1,4-diazepan-1-yl)-2-thiomorpholin-3-ylethanone;hydrochloride
SMILESCC(=O)N1CCCN(C(=O)CC2CSCCN2)CC1.Cl
InChIInChI=1S/C13H23N3O2S.ClH/c1-11(17)15-4-2-5-16(7-6-15)13(18)9-12-10-19-8-3-14-12;/h12,14H,2-10H2,1H3;1H
InChIKeyAMWAZVDITMWSJT-UHFFFAOYSA-N
XLogP0.58
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.87
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(azetidin-1-yl)-2-thiomorpholin-3-ylethanone
CID 130547018
1-piperidin-1-yl-2-thiomorpholin-3-ylethanone
CID 66423001
1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride
CID 119941928
1-(4-methylazepan-1-yl)-2-thiomorpholin-3-ylethanone
CID 66421900
1-(4-cyclopentylpiperazin-1-yl)-2-thiomorpholin-3-ylethanone;dihydrochloride
CID 119941029
N-ethyl-2-[4-(2-thiomorpholin-3-ylacetyl)piperazin-1-yl]acetamide;dihydrochloride
CID 119941053
1-[3-(dimethylamino)piperidin-1-yl]-2-thiomorpholin-3-ylethanone
CID 66422913
2-thiomorpholin-3-yl-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 119937336
1-(4-propylpiperidin-1-yl)-2-thiomorpholin-3-ylethanone
CID 66420113
1-(4-cyclopentyloxypiperidin-1-yl)-2-thiomorpholin-3-ylethanone
CID 119938389
1-(3,4-dimethylpiperazin-1-yl)-2-thiomorpholin-3-ylethanone
CID 66421505
1-(2,2-dimethylmorpholin-4-yl)-2-thiomorpholin-3-ylethanone;hydrochloride
CID 119937092

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-1,4-diazepan-1-yl)-2-thiomorpholin-3-ylethanone;hydrochloride?
The IUPAC name of 1-(4-acetyl-1,4-diazepan-1-yl)-2-thiomorpholin-3-ylethanone;hydrochloride (CID 119934846) is 1-(4-acetyl-1,4-diazepan-1-yl)-2-thiomorpholin-3-ylethanone;hydrochloride.
What is the SMILES notation for 1-(4-acetyl-1,4-diazepan-1-yl)-2-thiomorpholin-3-ylethanone;hydrochloride?
The canonical SMILES for 1-(4-acetyl-1,4-diazepan-1-yl)-2-thiomorpholin-3-ylethanone;hydrochloride is CC(=O)N1CCCN(C(=O)CC2CSCCN2)CC1.Cl.
What is the InChIKey of 1-(4-acetyl-1,4-diazepan-1-yl)-2-thiomorpholin-3-ylethanone;hydrochloride?
The InChIKey is AMWAZVDITMWSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S.ClH/c1-11(17)15-4-2-5-16(7-6-15)13(18)9-12-10-19-8-3-14-12;/h12,14H,2-10H2,1H3;1H.
What are the key properties of 1-(4-acetyl-1,4-diazepan-1-yl)-2-thiomorpholin-3-ylethanone;hydrochloride?
1-(4-acetyl-1,4-diazepan-1-yl)-2-thiomorpholin-3-ylethanone;hydrochloride has a molecular weight of 321.87 g/mol, XLogP of 0.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-1,4-diazepan-1-yl)-2-thiomorpholin-3-ylethanone;hydrochloride is sourced from PubChem (CID 119934846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).