8,9-dimethoxy-2-methyl-4-(4-methylpiperazin-1-yl)-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide;dihydrochloride

C15H24Cl2N4O3S — CID 12694309

IUPAC8,9-dimethoxy-2-methyl-4-(4-methylpiperazin-1-yl)-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide;dihydrochloride
SMILESCOc1cc2c(cc1OC)S(C)(=O)=NC(N1CCN(C)CC1)=N2.Cl.Cl
InChIInChI=1S/C15H22N4O3S.2ClH/c1-18-5-7-19(8-6-18)15-16-11-9-12(21-2)13(22-3)10-14(11)23(4,20)17-15;;/h9-10H,5-8H2,1-4H3;2*1H
InChIKeyKLMHZMWRPPYDTR-UHFFFAOYSA-N
MW411.36 g/mol
LogP2.25
Rot. Bonds2

About 8,9-dimethoxy-2-methyl-4-(4-methylpiperazin-1-yl)-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide;dihydrochloride

8,9-dimethoxy-2-methyl-4-(4-methylpiperazin-1-yl)-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide;dihydrochloride (PubChem CID 12694309) has the molecular formula C15H24Cl2N4O3S and a molecular weight of 411.36 g/mol. Its IUPAC name is 8,9-dimethoxy-2-methyl-4-(4-methylpiperazin-1-yl)-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide;dihydrochloride.

Molecular Properties

Compound Name8,9-dimethoxy-2-methyl-4-(4-methylpiperazin-1-yl)-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide;dihydrochloride
PubChem CID12694309
Molecular FormulaC15H24Cl2N4O3S
Molecular Weight411.36 g/mol
Exact Mass410.09
IUPAC Name8,9-dimethoxy-2-methyl-4-(4-methylpiperazin-1-yl)-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide;dihydrochloride
SMILESCOc1cc2c(cc1OC)S(C)(=O)=NC(N1CCN(C)CC1)=N2.Cl.Cl
InChIInChI=1S/C15H22N4O3S.2ClH/c1-18-5-7-19(8-6-18)15-16-11-9-12(21-2)13(22-3)10-14(11)23(4,20)17-15;;/h9-10H,5-8H2,1-4H3;2*1H
InChIKeyKLMHZMWRPPYDTR-UHFFFAOYSA-N
XLogP2.25
TPSA66.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.36
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8,9-dimethoxy-2-methyl-4-(4-methylpiperazin-1-yl)-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,9-dimethoxy-2-methyl-4-(4-methylpiperazin-1-yl)-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide;dihydrochloride?
The IUPAC name of 8,9-dimethoxy-2-methyl-4-(4-methylpiperazin-1-yl)-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide;dihydrochloride (CID 12694309) is 8,9-dimethoxy-2-methyl-4-(4-methylpiperazin-1-yl)-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide;dihydrochloride.
What is the SMILES notation for 8,9-dimethoxy-2-methyl-4-(4-methylpiperazin-1-yl)-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide;dihydrochloride?
The canonical SMILES for 8,9-dimethoxy-2-methyl-4-(4-methylpiperazin-1-yl)-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide;dihydrochloride is COc1cc2c(cc1OC)S(C)(=O)=NC(N1CCN(C)CC1)=N2.Cl.Cl.
What is the InChIKey of 8,9-dimethoxy-2-methyl-4-(4-methylpiperazin-1-yl)-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide;dihydrochloride?
The InChIKey is KLMHZMWRPPYDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3S.2ClH/c1-18-5-7-19(8-6-18)15-16-11-9-12(21-2)13(22-3)10-14(11)23(4,20)17-15;;/h9-10H,5-8H2,1-4H3;2*1H.
What are the key properties of 8,9-dimethoxy-2-methyl-4-(4-methylpiperazin-1-yl)-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide;dihydrochloride?
8,9-dimethoxy-2-methyl-4-(4-methylpiperazin-1-yl)-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide;dihydrochloride has a molecular weight of 411.36 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dimethoxy-2-methyl-4-(4-methylpiperazin-1-yl)-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide;dihydrochloride is sourced from PubChem (CID 12694309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).