ethyl 1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidine-3-carboxylate

C16H17N3O3S2 — CID 51185674

IUPACethyl 1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc3c(nc4sccn43)s2)C1
InChIInChI=1S/C16H17N3O3S2/c1-2-22-15(21)10-4-3-5-18(9-10)14(20)12-8-11-13(24-12)17-16-19(11)6-7-23-16/h6-8,10H,2-5,9H2,1H3
InChIKeyHTOXCTLDFJHTTM-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.03
Rot. Bonds3

About ethyl 1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidine-3-carboxylate

ethyl 1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidine-3-carboxylate (PubChem CID 51185674) has the molecular formula C16H17N3O3S2 and a molecular weight of 363.46 g/mol. Its IUPAC name is ethyl 1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidine-3-carboxylate
PubChem CID51185674
Molecular FormulaC16H17N3O3S2
Molecular Weight363.46 g/mol
Exact Mass363.07
IUPAC Nameethyl 1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc3c(nc4sccn43)s2)C1
InChIInChI=1S/C16H17N3O3S2/c1-2-22-15(21)10-4-3-5-18(9-10)14(20)12-8-11-13(24-12)17-16-19(11)6-7-23-16/h6-8,10H,2-5,9H2,1H3
InChIKeyHTOXCTLDFJHTTM-UHFFFAOYSA-N
XLogP3.03
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidine-3-carboxylate with MolForge

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Related Compounds

[1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 17463309
5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029603
ethyl (3R)-1-(10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)piperidine-3-carboxylate
CID 2158475
ethyl 1-(4-methyl-1,3-thiazole-2-carbonyl)piperidine-3-carboxylate
CID 110696139
ethyl 1-(5-ethylthiophene-2-carbonyl)piperidine-3-carboxylate
CID 43409448
ethyl 1-[1-(thiophene-2-carbonyl)azetidine-3-carbonyl]piperidine-3-carboxylate
CID 90510988
N-cyclopentyloxy-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 83190261
ethyl 1-(3-ethylthiophene-2-carbonyl)piperidine-3-carboxylate
CID 61340323
ethyl (3S)-1-(thiadiazole-4-carbonyl)piperidine-3-carboxylate
CID 81345352
ethyl 1-(6-methylpyridine-2-carbonyl)piperidine-3-carboxylate
CID 43423232
methyl 1-(4-ethyl-5-methylthiophene-2-carbonyl)piperidine-3-carboxylate
CID 78919176
ethyl (3S)-1-(5-methylpyrazine-2-carbonyl)piperidine-3-carboxylate
CID 81345143

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidine-3-carboxylate (CID 51185674) is ethyl 1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2cc3c(nc4sccn43)s2)C1.
What is the InChIKey of ethyl 1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidine-3-carboxylate?
The InChIKey is HTOXCTLDFJHTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S2/c1-2-22-15(21)10-4-3-5-18(9-10)14(20)12-8-11-13(24-12)17-16-19(11)6-7-23-16/h6-8,10H,2-5,9H2,1H3.
What are the key properties of ethyl 1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidine-3-carboxylate?
ethyl 1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidine-3-carboxylate has a molecular weight of 363.46 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 51185674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).