1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride

C16H30Cl2N4O2S — CID 119941928

IUPAC1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride
SMILESCl.Cl.O=C(CC1CSCCN1)N1CCN(C(=O)CN2CCCC2)CC1
InChIInChI=1S/C16H28N4O2S.2ClH/c21-15(11-14-13-23-10-3-17-14)19-6-8-20(9-7-19)16(22)12-18-4-1-2-5-18;;/h14,17H,1-13H2;2*1H
InChIKeyMLWXRODRYUWXBN-UHFFFAOYSA-N
MW413.42 g/mol
LogP0.69
Rot. Bonds4

About 1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride

1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride (PubChem CID 119941928) has the molecular formula C16H30Cl2N4O2S and a molecular weight of 413.42 g/mol. Its IUPAC name is 1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride.

Molecular Properties

Compound Name1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride
PubChem CID119941928
Molecular FormulaC16H30Cl2N4O2S
Molecular Weight413.42 g/mol
Exact Mass412.15
IUPAC Name1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride
SMILESCl.Cl.O=C(CC1CSCCN1)N1CCN(C(=O)CN2CCCC2)CC1
InChIInChI=1S/C16H28N4O2S.2ClH/c21-15(11-14-13-23-10-3-17-14)19-6-8-20(9-7-19)16(22)12-18-4-1-2-5-18;;/h14,17H,1-13H2;2*1H
InChIKeyMLWXRODRYUWXBN-UHFFFAOYSA-N
XLogP0.69
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-piperidin-1-yl-2-thiomorpholin-3-ylethanone
CID 66423001
1-(azetidin-1-yl)-2-thiomorpholin-3-ylethanone
CID 130547018
1-(4-acetyl-1,4-diazepan-1-yl)-2-thiomorpholin-3-ylethanone;hydrochloride
CID 119934846
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-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride
CID 119834001
1-(4-cyclopentyloxypiperidin-1-yl)-2-thiomorpholin-3-ylethanone
CID 119938389
1-(4-methylazepan-1-yl)-2-thiomorpholin-3-ylethanone
CID 66421900
1-[4-(oxan-4-yl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride
CID 119942338
1-[4-(4-hydroxybenzoyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone
CID 119937036
N,N-dimethyl-1-(2-thiomorpholin-3-ylacetyl)piperidine-4-carboxamide
CID 66420072
1-(3-piperidin-1-ylpyrrolidin-1-yl)-2-thiomorpholin-3-ylethanone
CID 66422097

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride?
The IUPAC name of 1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride (CID 119941928) is 1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride.
What is the SMILES notation for 1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride?
The canonical SMILES for 1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride is Cl.Cl.O=C(CC1CSCCN1)N1CCN(C(=O)CN2CCCC2)CC1.
What is the InChIKey of 1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride?
The InChIKey is MLWXRODRYUWXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2S.2ClH/c21-15(11-14-13-23-10-3-17-14)19-6-8-20(9-7-19)16(22)12-18-4-1-2-5-18;;/h14,17H,1-13H2;2*1H.
What are the key properties of 1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride?
1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride has a molecular weight of 413.42 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride is sourced from PubChem (CID 119941928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).