3-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one;dihydrochloride

C16H28Cl2N4OS — CID 120982769

IUPAC3-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one;dihydrochloride
SMILESCN(CCC(=O)N1CCNCC1)Cc1nc2c(s1)CCCC2.Cl.Cl
InChIInChI=1S/C16H26N4OS.2ClH/c1-19(9-6-16(21)20-10-7-17-8-11-20)12-15-18-13-4-2-3-5-14(13)22-15;;/h17H,2-12H2,1H3;2*1H
InChIKeyIVZPZGLZRRENPS-UHFFFAOYSA-N
MW395.40 g/mol
LogP2.12
Rot. Bonds5

About 3-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one;dihydrochloride

3-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one;dihydrochloride (PubChem CID 120982769) has the molecular formula C16H28Cl2N4OS and a molecular weight of 395.40 g/mol. Its IUPAC name is 3-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one;dihydrochloride
PubChem CID120982769
Molecular FormulaC16H28Cl2N4OS
Molecular Weight395.40 g/mol
Exact Mass394.14
IUPAC Name3-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one;dihydrochloride
SMILESCN(CCC(=O)N1CCNCC1)Cc1nc2c(s1)CCCC2.Cl.Cl
InChIInChI=1S/C16H26N4OS.2ClH/c1-19(9-6-16(21)20-10-7-17-8-11-20)12-15-18-13-4-2-3-5-14(13)22-15;;/h17H,2-12H2,1H3;2*1H
InChIKeyIVZPZGLZRRENPS-UHFFFAOYSA-N
XLogP2.12
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one;dihydrochloride with MolForge

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Related Compounds

3-[(5-ethyl-1,3-thiazol-2-yl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one
CID 120982924
3-[(4-fluorophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980411
1-amino-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxamide;dihydrochloride
CID 119884799
3-[methyl(pyrazin-2-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982556
3-[methyl(1H-pyrazol-5-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982759
3-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea
CID 96524277
ethyl 2-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetate
CID 28942100
N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-pyrazole-4-carboxamide
CID 122144804
1-piperidin-1-yl-2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethanone
CID 82155295
3-[(3-bromophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980775
3-[2-cyclohexylethyl(methyl)amino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120981404
3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-1-piperazin-1-ylpropan-1-one
CID 63013604

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one;dihydrochloride?
The IUPAC name of 3-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one;dihydrochloride (CID 120982769) is 3-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one;dihydrochloride.
What is the SMILES notation for 3-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one;dihydrochloride?
The canonical SMILES for 3-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one;dihydrochloride is CN(CCC(=O)N1CCNCC1)Cc1nc2c(s1)CCCC2.Cl.Cl.
What is the InChIKey of 3-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one;dihydrochloride?
The InChIKey is IVZPZGLZRRENPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4OS.2ClH/c1-19(9-6-16(21)20-10-7-17-8-11-20)12-15-18-13-4-2-3-5-14(13)22-15;;/h17H,2-12H2,1H3;2*1H.
What are the key properties of 3-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one;dihydrochloride?
3-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one;dihydrochloride has a molecular weight of 395.40 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one;dihydrochloride is sourced from PubChem (CID 120982769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).