ethyl 4-[2-(12-ethyl-4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetyl]piperazine-1-carboxylate

C20H25N5O4S — CID 45106339

IUPACethyl 4-[2-(12-ethyl-4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cn2nc(CC)n3c(cc4sc(C)cc43)c2=O)CC1
InChIInChI=1S/C20H25N5O4S/c1-4-17-21-24(19(27)15-11-16-14(25(15)17)10-13(3)30-16)12-18(26)22-6-8-23(9-7-22)20(28)29-5-2/h10-11H,4-9,12H2,1-3H3
InChIKeyPNXIFYSHKJTZED-UHFFFAOYSA-N
MW431.52 g/mol
LogP1.88
Rot. Bonds4

About ethyl 4-[2-(12-ethyl-4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetyl]piperazine-1-carboxylate

ethyl 4-[2-(12-ethyl-4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetyl]piperazine-1-carboxylate (PubChem CID 45106339) has the molecular formula C20H25N5O4S and a molecular weight of 431.52 g/mol. Its IUPAC name is ethyl 4-[2-(12-ethyl-4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(12-ethyl-4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetyl]piperazine-1-carboxylate
PubChem CID45106339
Molecular FormulaC20H25N5O4S
Molecular Weight431.52 g/mol
Exact Mass431.16
IUPAC Nameethyl 4-[2-(12-ethyl-4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cn2nc(CC)n3c(cc4sc(C)cc43)c2=O)CC1
InChIInChI=1S/C20H25N5O4S/c1-4-17-21-24(19(27)15-11-16-14(25(15)17)10-13(3)30-16)12-18(26)22-6-8-23(9-7-22)20(28)29-5-2/h10-11H,4-9,12H2,1-3H3
InChIKeyPNXIFYSHKJTZED-UHFFFAOYSA-N
XLogP1.88
TPSA89.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[2-(12-ethyl-4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

10-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one
CID 20886148
N-(3-ethoxypropyl)-2-(12-ethyl-4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
CID 16669768
2-(12-ethyl-4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(4-methylcyclohexyl)acetamide
CID 20884424
N-butan-2-yl-2-(4,12-diethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
CID 53298229
10-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one
CID 20884375
ethyl 2-(4-ethyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetate
CID 168797397
N-cycloheptyl-2-(4,12-diethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
CID 20884572
N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(12-ethyl-4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
CID 20884450
N-tert-butyl-2-(4,12-dimethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
CID 16669683
12-ethyl-10-(2-morpholin-4-yl-2-oxoethyl)-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-9-one
CID 16669926
ethyl 2-(4-fluoro-9-oxo-12-propan-2-yl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetate
CID 146342881
ethyl 4-[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]piperazine-1-carboxylate
CID 4773615

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(12-ethyl-4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(12-ethyl-4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetyl]piperazine-1-carboxylate (CID 45106339) is ethyl 4-[2-(12-ethyl-4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(12-ethyl-4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(12-ethyl-4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)Cn2nc(CC)n3c(cc4sc(C)cc43)c2=O)CC1.
What is the InChIKey of ethyl 4-[2-(12-ethyl-4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetyl]piperazine-1-carboxylate?
The InChIKey is PNXIFYSHKJTZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4S/c1-4-17-21-24(19(27)15-11-16-14(25(15)17)10-13(3)30-16)12-18(26)22-6-8-23(9-7-22)20(28)29-5-2/h10-11H,4-9,12H2,1-3H3.
What are the key properties of ethyl 4-[2-(12-ethyl-4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetyl]piperazine-1-carboxylate?
ethyl 4-[2-(12-ethyl-4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetyl]piperazine-1-carboxylate has a molecular weight of 431.52 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(12-ethyl-4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 45106339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).