1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride

C14H29Cl2N3O2S — CID 119942030

IUPAC1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride
SMILESCC(O)CN1CCN(C(=O)CC2CSCCN2)CC1C.Cl.Cl
InChIInChI=1S/C14H27N3O2S.2ClH/c1-11-8-17(5-4-16(11)9-12(2)18)14(19)7-13-10-20-6-3-15-13;;/h11-13,15,18H,3-10H2,1-2H3;2*1H
InChIKeyMYIHQXIYDJJQCS-UHFFFAOYSA-N
MW374.38 g/mol
LogP0.84
Rot. Bonds4

About 1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride

1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride (PubChem CID 119942030) has the molecular formula C14H29Cl2N3O2S and a molecular weight of 374.38 g/mol. Its IUPAC name is 1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride.

Molecular Properties

Compound Name1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride
PubChem CID119942030
Molecular FormulaC14H29Cl2N3O2S
Molecular Weight374.38 g/mol
Exact Mass373.14
IUPAC Name1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride
SMILESCC(O)CN1CCN(C(=O)CC2CSCCN2)CC1C.Cl.Cl
InChIInChI=1S/C14H27N3O2S.2ClH/c1-11-8-17(5-4-16(11)9-12(2)18)14(19)7-13-10-20-6-3-15-13;;/h11-13,15,18H,3-10H2,1-2H3;2*1H
InChIKeyMYIHQXIYDJJQCS-UHFFFAOYSA-N
XLogP0.84
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dimethylpiperazin-1-yl)-2-thiomorpholin-3-ylethanone
CID 66421505
1-(2-methylthiomorpholin-4-yl)-2-thiomorpholin-3-ylethanone
CID 115746768
1-(4-acetyl-1,4-diazepan-1-yl)-2-thiomorpholin-3-ylethanone;hydrochloride
CID 119934846
1-(azetidin-1-yl)-2-thiomorpholin-3-ylethanone
CID 130547018
1-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride
CID 119942038
1-(4-cyclopentylpiperazin-1-yl)-2-thiomorpholin-3-ylethanone;dihydrochloride
CID 119941029
1-[3-(diethylamino)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride
CID 119941033
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-(3-piperidin-1-ylpyrrolidin-1-yl)-2-thiomorpholin-3-ylethanone
CID 66422097
1-[3-(dimethylamino)piperidin-1-yl]-2-thiomorpholin-3-ylethanone
CID 66422913
1-(4-methylazepan-1-yl)-2-thiomorpholin-3-ylethanone
CID 66421900

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride?
The IUPAC name of 1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride (CID 119942030) is 1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride.
What is the SMILES notation for 1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride?
The canonical SMILES for 1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride is CC(O)CN1CCN(C(=O)CC2CSCCN2)CC1C.Cl.Cl.
What is the InChIKey of 1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride?
The InChIKey is MYIHQXIYDJJQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2S.2ClH/c1-11-8-17(5-4-16(11)9-12(2)18)14(19)7-13-10-20-6-3-15-13;;/h11-13,15,18H,3-10H2,1-2H3;2*1H.
What are the key properties of 1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride?
1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride has a molecular weight of 374.38 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride is sourced from PubChem (CID 119942030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).