ethyl (3R)-1-[(3S)-7-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carbonyl]piperidine-3-carboxylate

C17H23N3O4S — CID 97041245

IUPACethyl (3R)-1-[(3S)-7-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)[C@H]2CSc3ncc(C)c(=O)n3C2)C1
InChIInChI=1S/C17H23N3O4S/c1-3-24-16(23)12-5-4-6-19(8-12)15(22)13-9-20-14(21)11(2)7-18-17(20)25-10-13/h7,12-13H,3-6,8-10H2,1-2H3/t12-,13-/m1/s1
InChIKeyYIVFYTDHDMMBNE-CHWSQXEVSA-N
MW365.46 g/mol
LogP1.08
Rot. Bonds3

About ethyl (3R)-1-[(3S)-7-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carbonyl]piperidine-3-carboxylate

ethyl (3R)-1-[(3S)-7-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carbonyl]piperidine-3-carboxylate (PubChem CID 97041245) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is ethyl (3R)-1-[(3S)-7-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[(3S)-7-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carbonyl]piperidine-3-carboxylate
PubChem CID97041245
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC Nameethyl (3R)-1-[(3S)-7-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)[C@H]2CSc3ncc(C)c(=O)n3C2)C1
InChIInChI=1S/C17H23N3O4S/c1-3-24-16(23)12-5-4-6-19(8-12)15(22)13-9-20-14(21)11(2)7-18-17(20)25-10-13/h7,12-13H,3-6,8-10H2,1-2H3/t12-,13-/m1/s1
InChIKeyYIVFYTDHDMMBNE-CHWSQXEVSA-N
XLogP1.08
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (3R)-1-[(3S)-7-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carbonyl]piperidine-3-carboxylate with MolForge

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Related Compounds

7-methyl-3-(3-methylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one
CID 90572352
ethyl (3R)-1-[(3S)-7-ethyl-8-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carbonyl]piperidine-3-carboxylate
CID 97105567
ethyl (3S)-1-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)piperidine-3-carboxylate
CID 94480437
ethyl 1-(1-ethyl-5-oxopyrrolidine-3-carbonyl)piperidine-3-carboxylate
CID 43424047
3-(3-ethoxycarbonylpiperidine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 103549686
ethyl 1-[1-(thiophene-2-carbonyl)azetidine-3-carbonyl]piperidine-3-carboxylate
CID 90510988
ethyl (3S)-1-(5-methylpyrazine-2-carbonyl)piperidine-3-carboxylate
CID 81345143
ethyl (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 81344217
ethyl (3S)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxylate
CID 103783546
ethyl (3S)-1-(5-oxopyrrolidine-2-carbonyl)piperidine-3-carboxylate
CID 81345446
ethyl (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate
CID 81345354
ethyl (3R)-1-[(3S)-1-cyclohexyl-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 93018625

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[(3S)-7-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[(3S)-7-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carbonyl]piperidine-3-carboxylate (CID 97041245) is ethyl (3R)-1-[(3S)-7-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[(3S)-7-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[(3S)-7-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carbonyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)[C@H]2CSc3ncc(C)c(=O)n3C2)C1.
What is the InChIKey of ethyl (3R)-1-[(3S)-7-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carbonyl]piperidine-3-carboxylate?
The InChIKey is YIVFYTDHDMMBNE-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H23N3O4S/c1-3-24-16(23)12-5-4-6-19(8-12)15(22)13-9-20-14(21)11(2)7-18-17(20)25-10-13/h7,12-13H,3-6,8-10H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of ethyl (3R)-1-[(3S)-7-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carbonyl]piperidine-3-carboxylate?
ethyl (3R)-1-[(3S)-7-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carbonyl]piperidine-3-carboxylate has a molecular weight of 365.46 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[(3S)-7-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 97041245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).