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

C23H26ClN5O3S — CID 2017144

IUPACethyl 4-[4-(4-chlorophenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc3sc4c(c3c(=O)n2-c2ccc(Cl)cc2)CCN(C)C4)CC1
InChIInChI=1S/C23H26ClN5O3S/c1-3-32-23(31)28-12-10-27(11-13-28)22-25-20-19(17-8-9-26(2)14-18(17)33-20)21(30)29(22)16-6-4-15(24)5-7-16/h4-7H,3,8-14H2,1-2H3
InChIKeyWMPKHARJQNGCFF-UHFFFAOYSA-N
MW488.01 g/mol
LogP3.37
Rot. Bonds3

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

ethyl 4-[4-(4-chlorophenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]piperazine-1-carboxylate (PubChem CID 2017144) has the molecular formula C23H26ClN5O3S and a molecular weight of 488.01 g/mol. Its IUPAC name is ethyl 4-[4-(4-chlorophenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(4-chlorophenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]piperazine-1-carboxylate
PubChem CID2017144
Molecular FormulaC23H26ClN5O3S
Molecular Weight488.01 g/mol
Exact Mass487.14
IUPAC Nameethyl 4-[4-(4-chlorophenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc3sc4c(c3c(=O)n2-c2ccc(Cl)cc2)CCN(C)C4)CC1
InChIInChI=1S/C23H26ClN5O3S/c1-3-32-23(31)28-12-10-27(11-13-28)22-25-20-19(17-8-9-26(2)14-18(17)33-20)21(30)29(22)16-6-4-15(24)5-7-16/h4-7H,3,8-14H2,1-2H3
InChIKeyWMPKHARJQNGCFF-UHFFFAOYSA-N
XLogP3.37
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.01
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-chlorophenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(4-chlorophenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]piperazine-1-carboxylate (CID 2017144) is ethyl 4-[4-(4-chlorophenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(4-chlorophenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(4-chlorophenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nc3sc4c(c3c(=O)n2-c2ccc(Cl)cc2)CCN(C)C4)CC1.
What is the InChIKey of ethyl 4-[4-(4-chlorophenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]piperazine-1-carboxylate?
The InChIKey is WMPKHARJQNGCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O3S/c1-3-32-23(31)28-12-10-27(11-13-28)22-25-20-19(17-8-9-26(2)14-18(17)33-20)21(30)29(22)16-6-4-15(24)5-7-16/h4-7H,3,8-14H2,1-2H3.
What are the key properties of ethyl 4-[4-(4-chlorophenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]piperazine-1-carboxylate?
ethyl 4-[4-(4-chlorophenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]piperazine-1-carboxylate has a molecular weight of 488.01 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-chlorophenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 2017144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).