N-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride

C19H30Cl2N4O2S — CID 119942534

IUPACN-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride
SMILESCN1CCN(C(=O)Cc2cccc(NC(=O)CC3CSCCN3)c2)CC1.Cl.Cl
InChIInChI=1S/C19H28N4O2S.2ClH/c1-22-6-8-23(9-7-22)19(25)12-15-3-2-4-16(11-15)21-18(24)13-17-14-26-10-5-20-17;;/h2-4,11,17,20H,5-10,12-14H2,1H3,(H,21,24);2*1H
InChIKeyZLWVGTPAUAVNPA-UHFFFAOYSA-N
MW449.45 g/mol
LogP1.88
Rot. Bonds5

About N-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride

N-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride (PubChem CID 119942534) has the molecular formula C19H30Cl2N4O2S and a molecular weight of 449.45 g/mol. Its IUPAC name is N-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride.

Molecular Properties

Compound NameN-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride
PubChem CID119942534
Molecular FormulaC19H30Cl2N4O2S
Molecular Weight449.45 g/mol
Exact Mass448.15
IUPAC NameN-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride
SMILESCN1CCN(C(=O)Cc2cccc(NC(=O)CC3CSCCN3)c2)CC1.Cl.Cl
InChIInChI=1S/C19H28N4O2S.2ClH/c1-22-6-8-23(9-7-22)19(25)12-15-3-2-4-16(11-15)21-18(24)13-17-14-26-10-5-20-17;;/h2-4,11,17,20H,5-10,12-14H2,1H3,(H,21,24);2*1H
InChIKeyZLWVGTPAUAVNPA-UHFFFAOYSA-N
XLogP1.88
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(propan-2-ylsulfonylmethyl)phenyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119939122
N-[3-(propan-2-yloxymethyl)phenyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119937948
N-[3-(methylsulfamoyl)phenyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119937072
N-[3-[(2-thiomorpholin-3-ylacetyl)amino]phenyl]propanamide
CID 66422073
N-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]-2-thiomorpholin-3-ylacetamide
CID 119936357
N-[3-(2-oxopyrrolidin-1-yl)phenyl]-2-thiomorpholin-3-ylacetamide
CID 119935630
N-(3-piperidin-1-ylsulfonylphenyl)-2-thiomorpholin-3-ylacetamide
CID 119934970
N-[3-[(3-methylphenyl)methoxy]phenyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119939106
N-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]morpholine-3-carboxamide;dihydrochloride
CID 119899006
N-[3-(butan-2-ylsulfamoyl)phenyl]-2-thiomorpholin-3-ylacetamide
CID 119940299
N-[3-(2-phenoxyethoxymethyl)phenyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119936766
N-ethyl-3-[(2-thiomorpholin-3-ylacetyl)amino]benzamide
CID 66421428

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride?
The IUPAC name of N-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride (CID 119942534) is N-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride.
What is the SMILES notation for N-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride?
The canonical SMILES for N-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride is CN1CCN(C(=O)Cc2cccc(NC(=O)CC3CSCCN3)c2)CC1.Cl.Cl.
What is the InChIKey of N-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride?
The InChIKey is ZLWVGTPAUAVNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2S.2ClH/c1-22-6-8-23(9-7-22)19(25)12-15-3-2-4-16(11-15)21-18(24)13-17-14-26-10-5-20-17;;/h2-4,11,17,20H,5-10,12-14H2,1H3,(H,21,24);2*1H.
What are the key properties of N-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride?
N-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride has a molecular weight of 449.45 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride is sourced from PubChem (CID 119942534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).