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

C23H33Cl2N5OS — CID 69213848

IUPAC2-[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
SMILESCOCCC1CN(C2=c3ncccc3=CNc3sc(C(C)C)nc32)CCN1C1CC1.Cl.Cl
InChIInChI=1S/C23H31N5OS.2ClH/c1-15(2)22-26-20-21(19-16(5-4-9-24-19)13-25-23(20)30-22)27-10-11-28(17-6-7-17)18(14-27)8-12-29-3;;/h4-5,9,13,15,17-18,25H,6-8,10-12,14H2,1-3H3;2*1H
InChIKeyRSRPRUVOXXOHOK-UHFFFAOYSA-N
MW498.52 g/mol
LogP3.01
Rot. Bonds6

About 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

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 (PubChem CID 69213848) has the molecular formula C23H33Cl2N5OS and a molecular weight of 498.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID69213848
Molecular FormulaC23H33Cl2N5OS
Molecular Weight498.52 g/mol
Exact Mass497.18
IUPAC Name2-[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
SMILESCOCCC1CN(C2=c3ncccc3=CNc3sc(C(C)C)nc32)CCN1C1CC1.Cl.Cl
InChIInChI=1S/C23H31N5OS.2ClH/c1-15(2)22-26-20-21(19-16(5-4-9-24-19)13-25-23(20)30-22)27-10-11-28(17-6-7-17)18(14-27)8-12-29-3;;/h4-5,9,13,15,17-18,25H,6-8,10-12,14H2,1-3H3;2*1H
InChIKeyRSRPRUVOXXOHOK-UHFFFAOYSA-N
XLogP3.01
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCC1CN(C2=c3ncccc3=CNc3sc(C(C)C)nc32)CCN1C1CC1.Cl.Cl.
What is the InChIKey of 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?
The InChIKey is RSRPRUVOXXOHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5OS.2ClH/c1-15(2)22-26-20-21(19-16(5-4-9-24-19)13-25-23(20)30-22)27-10-11-28(17-6-7-17)18(14-27)8-12-29-3;;/h4-5,9,13,15,17-18,25H,6-8,10-12,14H2,1-3H3;2*1H.
What are the key properties of 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?
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 has a molecular weight of 498.52 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69213848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).