4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C22H26ClN5OS — CID 22464720

IUPAC4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCN1CCc2c(sc3ncn(CCN4CCN(c5ccccc5Cl)CC4)c(=O)c23)C1
InChIInChI=1S/C22H26ClN5OS/c1-25-7-6-16-19(14-25)30-21-20(16)22(29)28(15-24-21)13-10-26-8-11-27(12-9-26)18-5-3-2-4-17(18)23/h2-5,15H,6-14H2,1H3
InChIKeyOUCJGZCXQWDKNF-UHFFFAOYSA-N
MW444.00 g/mol
LogP2.92
Rot. Bonds4

About 4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 22464720) has the molecular formula C22H26ClN5OS and a molecular weight of 444.00 g/mol. Its IUPAC name is 4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID22464720
Molecular FormulaC22H26ClN5OS
Molecular Weight444.00 g/mol
Exact Mass443.15
IUPAC Name4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCN1CCc2c(sc3ncn(CCN4CCN(c5ccccc5Cl)CC4)c(=O)c23)C1
InChIInChI=1S/C22H26ClN5OS/c1-25-7-6-16-19(14-25)30-21-20(16)22(29)28(15-24-21)13-10-26-8-11-27(12-9-26)18-5-3-2-4-17(18)23/h2-5,15H,6-14H2,1H3
InChIKeyOUCJGZCXQWDKNF-UHFFFAOYSA-N
XLogP2.92
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.00
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 22464720) is 4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CN1CCc2c(sc3ncn(CCN4CCN(c5ccccc5Cl)CC4)c(=O)c23)C1.
What is the InChIKey of 4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is OUCJGZCXQWDKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5OS/c1-25-7-6-16-19(14-25)30-21-20(16)22(29)28(15-24-21)13-10-26-8-11-27(12-9-26)18-5-3-2-4-17(18)23/h2-5,15H,6-14H2,1H3.
What are the key properties of 4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 444.00 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 22464720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).