1-O-tert-butyl 4-O-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] piperidine-1,4-dicarboxylate

C18H23N3O5S — CID 8924147

IUPAC1-O-tert-butyl 4-O-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] piperidine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)OCc2cc(=O)n3ccsc3n2)CC1
InChIInChI=1S/C18H23N3O5S/c1-18(2,3)26-17(24)20-6-4-12(5-7-20)15(23)25-11-13-10-14(22)21-8-9-27-16(21)19-13/h8-10,12H,4-7,11H2,1-3H3
InChIKeyDQFLMAPDPBWLDK-UHFFFAOYSA-N
MW393.47 g/mol
LogP2.45
Rot. Bonds3

About 1-O-tert-butyl 4-O-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] piperidine-1,4-dicarboxylate (PubChem CID 8924147) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] piperidine-1,4-dicarboxylate
PubChem CID8924147
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Name1-O-tert-butyl 4-O-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] piperidine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)OCc2cc(=O)n3ccsc3n2)CC1
InChIInChI=1S/C18H23N3O5S/c1-18(2,3)26-17(24)20-6-4-12(5-7-20)15(23)25-11-13-10-14(22)21-8-9-27-16(21)19-13/h8-10,12H,4-7,11H2,1-3H3
InChIKeyDQFLMAPDPBWLDK-UHFFFAOYSA-N
XLogP2.45
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(5-Oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8722194
Ethyl 1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-4-carboxylate
CID 8931145
(5-Oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8947298
(5-Oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-methylsulfonylpiperidine-4-carboxylate
CID 16620017
Ethyl 1-[4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-4-carboxylate
CID 42739375
Ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-4-carboxylate
CID 42739465
Ethyl 1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-4-carboxylate
CID 46800750
(3-Methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 46812395
1-O-tert-butyl 4-O-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] piperidine-1,4-dicarboxylate
CID 55393354

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] piperidine-1,4-dicarboxylate (CID 8924147) is 1-O-tert-butyl 4-O-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] piperidine-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)OCc2cc(=O)n3ccsc3n2)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] piperidine-1,4-dicarboxylate?
The InChIKey is DQFLMAPDPBWLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-18(2,3)26-17(24)20-6-4-12(5-7-20)15(23)25-11-13-10-14(22)21-8-9-27-16(21)19-13/h8-10,12H,4-7,11H2,1-3H3.
What are the key properties of 1-O-tert-butyl 4-O-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] piperidine-1,4-dicarboxylate has a molecular weight of 393.47 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] piperidine-1,4-dicarboxylate is sourced from PubChem (CID 8924147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).