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

C20H21N3O4S — CID 2158475

IUPACethyl (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
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2cc3c(=O)n4cccc(C)c4nc3s2)C1
InChIInChI=1S/C20H21N3O4S/c1-3-27-20(26)13-7-5-8-22(11-13)19(25)15-10-14-17(28-15)21-16-12(2)6-4-9-23(16)18(14)24/h4,6,9-10,13H,3,5,7-8,11H2,1-2H3/t13-/m1/s1
InChIKeyDTHOAEXBBHDFAU-CYBMUJFWSA-N
MW399.47 g/mol
LogP2.63
Rot. Bonds3

About 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

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 (PubChem CID 2158475) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID2158475
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2cc3c(=O)n4cccc(C)c4nc3s2)C1
InChIInChI=1S/C20H21N3O4S/c1-3-27-20(26)13-7-5-8-22(11-13)19(25)15-10-14-17(28-15)21-16-12(2)6-4-9-23(16)18(14)24/h4,6,9-10,13H,3,5,7-8,11H2,1-2H3/t13-/m1/s1
InChIKeyDTHOAEXBBHDFAU-CYBMUJFWSA-N
XLogP2.63
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
ethyl 1-(6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)piperidine-3-carboxylate
CID 3504886
5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-10-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
CID 2059292
ethyl 1-(5-ethylthiophene-2-carbonyl)piperidine-3-carboxylate
CID 43409448
ethyl (3S)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxylate
CID 103783546
ethyl (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate
CID 81345354
ethyl 1-[2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-3-carboxylate
CID 42922757
ethyl (3S)-1-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)piperidine-3-carboxylate
CID 94480437
ethyl (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 81344217
ethyl (3R)-1-(1-methylpyrrole-2-carbonyl)piperidine-3-carboxylate
CID 81344401
ethyl (3R)-1-(2,4-dimethylbenzoyl)piperidine-3-carboxylate
CID 81338523
ethyl (3R)-1-(2,3-dimethylbenzoyl)piperidine-3-carboxylate
CID 81338799

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@@H]1CCCN(C(=O)c2cc3c(=O)n4cccc(C)c4nc3s2)C1.
What is the InChIKey of 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?
The InChIKey is DTHOAEXBBHDFAU-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-3-27-20(26)13-7-5-8-22(11-13)19(25)15-10-14-17(28-15)21-16-12(2)6-4-9-23(16)18(14)24/h4,6,9-10,13H,3,5,7-8,11H2,1-2H3/t13-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 399.47 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 2158475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).