8-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene

C20H18Cl2N4S — CID 10645615

IUPAC8-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESClc1ccc(CN2CCN(c3nc4ccsc4n4cccc34)CC2)c(Cl)c1
InChIInChI=1S/C20H18Cl2N4S/c21-15-4-3-14(16(22)12-15)13-24-7-9-25(10-8-24)19-18-2-1-6-26(18)20-17(23-19)5-11-27-20/h1-6,11-12H,7-10,13H2
InChIKeyZDPNKNSRWQOPMC-UHFFFAOYSA-N
MW417.37 g/mol
LogP5.18
Rot. Bonds3

About 8-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene

8-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (PubChem CID 10645615) has the molecular formula C20H18Cl2N4S and a molecular weight of 417.37 g/mol. Its IUPAC name is 8-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene.

Molecular Properties

Compound Name8-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
PubChem CID10645615
Molecular FormulaC20H18Cl2N4S
Molecular Weight417.37 g/mol
Exact Mass416.06
IUPAC Name8-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESClc1ccc(CN2CCN(c3nc4ccsc4n4cccc34)CC2)c(Cl)c1
InChIInChI=1S/C20H18Cl2N4S/c21-15-4-3-14(16(22)12-15)13-24-7-9-25(10-8-24)19-18-2-1-6-26(18)20-17(23-19)5-11-27-20/h1-6,11-12H,7-10,13H2
InChIKeyZDPNKNSRWQOPMC-UHFFFAOYSA-N
XLogP5.18
TPSA23.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.37
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene 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 8-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The IUPAC name of 8-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (CID 10645615) is 8-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene.
What is the SMILES notation for 8-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The canonical SMILES for 8-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is Clc1ccc(CN2CCN(c3nc4ccsc4n4cccc34)CC2)c(Cl)c1.
What is the InChIKey of 8-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The InChIKey is ZDPNKNSRWQOPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4S/c21-15-4-3-14(16(22)12-15)13-24-7-9-25(10-8-24)19-18-2-1-6-26(18)20-17(23-19)5-11-27-20/h1-6,11-12H,7-10,13H2.
What are the key properties of 8-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
8-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene has a molecular weight of 417.37 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is sourced from PubChem (CID 10645615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).