ethyl 1-[2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]piperidine-3-carboxylate

C23H25N5O4S — CID 16859094

IUPACethyl 1-[2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CC2CSc3nc4c(cnn4-c4ccccc4)c(=O)n32)C1
InChIInChI=1S/C23H25N5O4S/c1-2-32-22(31)15-7-6-10-26(13-15)19(29)11-17-14-33-23-25-20-18(21(30)27(17)23)12-24-28(20)16-8-4-3-5-9-16/h3-5,8-9,12,15,17H,2,6-7,10-11,13-14H2,1H3
InChIKeyKKBRQYDSKUFLLG-UHFFFAOYSA-N
MW467.55 g/mol
LogP2.42
Rot. Bonds5

About ethyl 1-[2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]piperidine-3-carboxylate

ethyl 1-[2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]piperidine-3-carboxylate (PubChem CID 16859094) has the molecular formula C23H25N5O4S and a molecular weight of 467.55 g/mol. Its IUPAC name is ethyl 1-[2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]piperidine-3-carboxylate
PubChem CID16859094
Molecular FormulaC23H25N5O4S
Molecular Weight467.55 g/mol
Exact Mass467.16
IUPAC Nameethyl 1-[2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CC2CSc3nc4c(cnn4-c4ccccc4)c(=O)n32)C1
InChIInChI=1S/C23H25N5O4S/c1-2-32-22(31)15-7-6-10-26(13-15)19(29)11-17-14-33-23-25-20-18(21(30)27(17)23)12-24-28(20)16-8-4-3-5-9-16/h3-5,8-9,12,15,17H,2,6-7,10-11,13-14H2,1H3
InChIKeyKKBRQYDSKUFLLG-UHFFFAOYSA-N
XLogP2.42
TPSA99.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 1-[2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]piperidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]piperidine-3-carboxylate
CID 16858862
methyl 1-[2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]piperidine-4-carboxylate
CID 16859096
12-(2-morpholin-4-yl-2-oxoethyl)-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 16859101
N-cyclohexyl-N-methyl-2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide
CID 16859077
1-[2-[6-(4-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]piperidine-4-carboxamide
CID 16860158
N-cyclohexyl-2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide
CID 16859136
12-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 16859112
(12S)-6-(3-methylphenyl)-12-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 30607864
ethyl 1-[3-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoyl]piperidine-3-carboxylate
CID 16883096
6-(3-chlorophenyl)-12-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 16859754
12-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-(3-chlorophenyl)-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 16859747
ethyl 2-[[2-[6-(3,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]amino]acetate
CID 16860454

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]piperidine-3-carboxylate (CID 16859094) is ethyl 1-[2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)CC2CSc3nc4c(cnn4-c4ccccc4)c(=O)n32)C1.
What is the InChIKey of ethyl 1-[2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]piperidine-3-carboxylate?
The InChIKey is KKBRQYDSKUFLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4S/c1-2-32-22(31)15-7-6-10-26(13-15)19(29)11-17-14-33-23-25-20-18(21(30)27(17)23)12-24-28(20)16-8-4-3-5-9-16/h3-5,8-9,12,15,17H,2,6-7,10-11,13-14H2,1H3.
What are the key properties of ethyl 1-[2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]piperidine-3-carboxylate?
ethyl 1-[2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]piperidine-3-carboxylate has a molecular weight of 467.55 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 16859094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).