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

C19H23ClN4OS — CID 69214974

IUPAC12-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
SMILESCOCCC1CN(C2=c3ncc(Cl)cc3=CNc3sccc32)CCN1C
InChIInChI=1S/C19H23ClN4OS/c1-23-5-6-24(12-15(23)3-7-25-2)18-16-4-8-26-19(16)22-10-13-9-14(20)11-21-17(13)18/h4,8-11,15,22H,3,5-7,12H2,1-2H3
InChIKeyJLEDIUKFLRDSCL-UHFFFAOYSA-N
MW390.94 g/mol
LogP1.77
Rot. Bonds4

About 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

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 (PubChem CID 69214974) has the molecular formula C19H23ClN4OS and a molecular weight of 390.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-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
PubChem CID69214974
Molecular FormulaC19H23ClN4OS
Molecular Weight390.94 g/mol
Exact Mass390.13
IUPAC Name12-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
SMILESCOCCC1CN(C2=c3ncc(Cl)cc3=CNc3sccc32)CCN1C
InChIInChI=1S/C19H23ClN4OS/c1-23-5-6-24(12-15(23)3-7-25-2)18-16-4-8-26-19(16)22-10-13-9-14(20)11-21-17(13)18/h4,8-11,15,22H,3,5-7,12H2,1-2H3
InChIKeyJLEDIUKFLRDSCL-UHFFFAOYSA-N
XLogP1.77
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.94
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCC1CN(C2=c3ncc(Cl)cc3=CNc3sccc32)CCN1C.
What is the InChIKey of 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?
The InChIKey is JLEDIUKFLRDSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4OS/c1-23-5-6-24(12-15(23)3-7-25-2)18-16-4-8-26-19(16)22-10-13-9-14(20)11-21-17(13)18/h4,8-11,15,22H,3,5-7,12H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 390.94 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69214974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).