N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-thiomorpholin-3-ylacetamide;trihydrochloride

C17H30Cl3N5OS — CID 119942599

IUPACN-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-thiomorpholin-3-ylacetamide;trihydrochloride
SMILESCN1CCN(c2cc(CNC(=O)CC3CSCCN3)ccn2)CC1.Cl.Cl.Cl
InChIInChI=1S/C17H27N5OS.3ClH/c1-21-5-7-22(8-6-21)16-10-14(2-3-19-16)12-20-17(23)11-15-13-24-9-4-18-15;;;/h2-3,10,15,18H,4-9,11-13H2,1H3,(H,20,23);3*1H
InChIKeyGXAQBTLZYZXBTP-UHFFFAOYSA-N
MW458.89 g/mol
LogP1.81
Rot. Bonds5

About N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-thiomorpholin-3-ylacetamide;trihydrochloride

N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-thiomorpholin-3-ylacetamide;trihydrochloride (PubChem CID 119942599) has the molecular formula C17H30Cl3N5OS and a molecular weight of 458.89 g/mol. Its IUPAC name is N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-thiomorpholin-3-ylacetamide;trihydrochloride.

Molecular Properties

Compound NameN-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-thiomorpholin-3-ylacetamide;trihydrochloride
PubChem CID119942599
Molecular FormulaC17H30Cl3N5OS
Molecular Weight458.89 g/mol
Exact Mass457.12
IUPAC NameN-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-thiomorpholin-3-ylacetamide;trihydrochloride
SMILESCN1CCN(c2cc(CNC(=O)CC3CSCCN3)ccn2)CC1.Cl.Cl.Cl
InChIInChI=1S/C17H27N5OS.3ClH/c1-21-5-7-22(8-6-21)16-10-14(2-3-19-16)12-20-17(23)11-15-13-24-9-4-18-15;;;/h2-3,10,15,18H,4-9,11-13H2,1H3,(H,20,23);3*1H
InChIKeyGXAQBTLZYZXBTP-UHFFFAOYSA-N
XLogP1.81
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.89
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-2-thiomorpholin-3-ylacetamide
CID 119942596
N-[(4-methylphenyl)methyl]-2-thiomorpholin-3-ylacetamide
CID 66422601
N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-2-thiomorpholin-3-ylacetamide
CID 119941150
4-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]piperazine-1-carboxamide
CID 155944201
1-amino-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]cyclopropane-1-carboxamide;trihydrochloride
CID 119901457
N-[(3-ethoxyphenyl)methyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119936440
N-[(2-methylpyrimidin-4-yl)methyl]-2-thiomorpholin-3-ylacetamide
CID 66422864
N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide
CID 119941144
N-[[3-(methoxymethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119936585
1-amino-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]cyclopropane-1-carboxamide
CID 119901458
N-[(4-pyrazol-1-ylphenyl)methyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119936845
N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119936443

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-thiomorpholin-3-ylacetamide;trihydrochloride?
The IUPAC name of N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-thiomorpholin-3-ylacetamide;trihydrochloride (CID 119942599) is N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-thiomorpholin-3-ylacetamide;trihydrochloride.
What is the SMILES notation for N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-thiomorpholin-3-ylacetamide;trihydrochloride?
The canonical SMILES for N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-thiomorpholin-3-ylacetamide;trihydrochloride is CN1CCN(c2cc(CNC(=O)CC3CSCCN3)ccn2)CC1.Cl.Cl.Cl.
What is the InChIKey of N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-thiomorpholin-3-ylacetamide;trihydrochloride?
The InChIKey is GXAQBTLZYZXBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5OS.3ClH/c1-21-5-7-22(8-6-21)16-10-14(2-3-19-16)12-20-17(23)11-15-13-24-9-4-18-15;;;/h2-3,10,15,18H,4-9,11-13H2,1H3,(H,20,23);3*1H.
What are the key properties of N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-thiomorpholin-3-ylacetamide;trihydrochloride?
N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-thiomorpholin-3-ylacetamide;trihydrochloride has a molecular weight of 458.89 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-thiomorpholin-3-ylacetamide;trihydrochloride is sourced from PubChem (CID 119942599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).