2-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene

C19H24N4OS — CID 69214894

IUPAC2-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
SMILESCOCC1CN(C2=c3ncccc3=CNc3sc(C)cc32)CCN1C
InChIInChI=1S/C19H24N4OS/c1-13-9-16-18(23-8-7-22(2)15(11-23)12-24-3)17-14(5-4-6-20-17)10-21-19(16)25-13/h4-6,9-10,15,21H,7-8,11-12H2,1-3H3
InChIKeyQDLJBKUQMYGEQU-UHFFFAOYSA-N
MW356.50 g/mol
LogP1.03
Rot. Bonds3

About 2-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene

2-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene (PubChem CID 69214894) has the molecular formula C19H24N4OS and a molecular weight of 356.50 g/mol. Its IUPAC name is 2-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene.

Molecular Properties

Compound Name2-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
PubChem CID69214894
Molecular FormulaC19H24N4OS
Molecular Weight356.50 g/mol
Exact Mass356.17
IUPAC Name2-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
SMILESCOCC1CN(C2=c3ncccc3=CNc3sc(C)cc32)CCN1C
InChIInChI=1S/C19H24N4OS/c1-13-9-16-18(23-8-7-22(2)15(11-23)12-24-3)17-14(5-4-6-20-17)10-21-19(16)25-13/h4-6,9-10,15,21H,7-8,11-12H2,1-3H3
InChIKeyQDLJBKUQMYGEQU-UHFFFAOYSA-N
XLogP1.03
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene with MolForge

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Related Compounds

5-methyl-2-[4-methyl-3-(2-pyridin-4-ylethyl)piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
CID 69489910
2-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-5-propan-2-yl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene;dihydrochloride
CID 69215143
5-tert-butyl-2-[4-methyl-3-(2-phenylethyl)piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene;dihydrochloride
CID 69489975
2-[3-[2-(3-methoxyphenyl)ethyl]-4-methylpiperazin-1-yl]-5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
CID 69487140
2-[3-(2-methoxyethyl)-4-propylpiperazin-1-yl]-5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
CID 69214039
2-[4-(3-fluoropropyl)-3-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
CID 69215365
12-chloro-2-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
CID 69214974
2-[4-cyclopropyl-3-(2-methoxyethyl)piperazin-1-yl]-5-propan-2-yl-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene;dihydrochloride
CID 69213848
2-[2-[2-(2-methoxyethyl)-4-[5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaen-2-yl]piperazin-1-yl]ethoxy]ethanol;dihydrochloride
CID 69213733
2-[4-(12-chloro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaen-2-yl)piperazin-2-yl]ethanol
CID 69214830
2-[3-(2-methoxyethyl)piperazin-1-yl]-5-(3,3,3-trifluoropropyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
CID 69211659
5-cyclopentyl-2-(4-methylpiperazin-1-yl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
CID 69489601

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene?
The IUPAC name of 2-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene (CID 69214894) is 2-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene.
What is the SMILES notation for 2-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene?
The canonical SMILES for 2-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene is COCC1CN(C2=c3ncccc3=CNc3sc(C)cc32)CCN1C.
What is the InChIKey of 2-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene?
The InChIKey is QDLJBKUQMYGEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4OS/c1-13-9-16-18(23-8-7-22(2)15(11-23)12-24-3)17-14(5-4-6-20-17)10-21-19(16)25-13/h4-6,9-10,15,21H,7-8,11-12H2,1-3H3.
What are the key properties of 2-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene?
2-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene has a molecular weight of 356.50 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene is sourced from PubChem (CID 69214894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).