8,9-dimethoxy-2-methyl-4-(4-phenylpiperazin-1-yl)-2lambda6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide

C20H24N4O3S — CID 12694310

IUPAC8,9-dimethoxy-2-methyl-4-(4-phenylpiperazin-1-yl)-2lambda6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide
SMILESCOc1cc2c(cc1OC)S(C)(=O)=NC(N1CCN(c3ccccc3)CC1)=N2
InChIInChI=1S/C20H24N4O3S/c1-26-17-13-16-19(14-18(17)27-2)28(3,25)22-20(21-16)24-11-9-23(10-12-24)15-7-5-4-6-8-15/h4-8,13-14H,9-12H2,1-3H3
InChIKeyXCLJSJZSGLGAQL-UHFFFAOYSA-N
MW400.50 g/mol
LogP2.98
Rot. Bonds3

About 8,9-dimethoxy-2-methyl-4-(4-phenylpiperazin-1-yl)-2lambda6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide

8,9-dimethoxy-2-methyl-4-(4-phenylpiperazin-1-yl)-2lambda6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide (PubChem CID 12694310) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is 8,9-dimethoxy-2-methyl-4-(4-phenylpiperazin-1-yl)-2lambda6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide.

Molecular Properties

Compound Name8,9-dimethoxy-2-methyl-4-(4-phenylpiperazin-1-yl)-2lambda6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide
PubChem CID12694310
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Name8,9-dimethoxy-2-methyl-4-(4-phenylpiperazin-1-yl)-2lambda6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide
SMILESCOc1cc2c(cc1OC)S(C)(=O)=NC(N1CCN(c3ccccc3)CC1)=N2
InChIInChI=1S/C20H24N4O3S/c1-26-17-13-16-19(14-18(17)27-2)28(3,25)22-20(21-16)24-11-9-23(10-12-24)15-7-5-4-6-8-15/h4-8,13-14H,9-12H2,1-3H3
InChIKeyXCLJSJZSGLGAQL-UHFFFAOYSA-N
XLogP2.98
TPSA66.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8,9-dimethoxy-2-methyl-4-(4-phenylpiperazin-1-yl)-2lambda6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,9-dimethoxy-2-methyl-4-(4-phenylpiperazin-1-yl)-2lambda6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide?
The IUPAC name of 8,9-dimethoxy-2-methyl-4-(4-phenylpiperazin-1-yl)-2lambda6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide (CID 12694310) is 8,9-dimethoxy-2-methyl-4-(4-phenylpiperazin-1-yl)-2lambda6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide.
What is the SMILES notation for 8,9-dimethoxy-2-methyl-4-(4-phenylpiperazin-1-yl)-2lambda6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide?
The canonical SMILES for 8,9-dimethoxy-2-methyl-4-(4-phenylpiperazin-1-yl)-2lambda6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide is COc1cc2c(cc1OC)S(C)(=O)=NC(N1CCN(c3ccccc3)CC1)=N2.
What is the InChIKey of 8,9-dimethoxy-2-methyl-4-(4-phenylpiperazin-1-yl)-2lambda6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide?
The InChIKey is XCLJSJZSGLGAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-26-17-13-16-19(14-18(17)27-2)28(3,25)22-20(21-16)24-11-9-23(10-12-24)15-7-5-4-6-8-15/h4-8,13-14H,9-12H2,1-3H3.
What are the key properties of 8,9-dimethoxy-2-methyl-4-(4-phenylpiperazin-1-yl)-2lambda6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide?
8,9-dimethoxy-2-methyl-4-(4-phenylpiperazin-1-yl)-2lambda6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide has a molecular weight of 400.50 g/mol, XLogP of 2.98, 3 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-phenylpiperazin-1-yl)-2lambda6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide is sourced from PubChem (CID 12694310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).