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

C19H25N3O5S — CID 55393354

IUPAC1-O-tert-butyl 4-O-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] piperidine-1,4-dicarboxylate
SMILESCc1csc2nc(COC(=O)C3CCN(C(=O)OC(C)(C)C)CC3)cc(=O)n12
InChIInChI=1S/C19H25N3O5S/c1-12-11-28-17-20-14(9-15(23)22(12)17)10-26-16(24)13-5-7-21(8-6-13)18(25)27-19(2,3)4/h9,11,13H,5-8,10H2,1-4H3
InChIKeyLQHSMBHWNVHQPJ-UHFFFAOYSA-N
MW407.49 g/mol
LogP2.75
Rot. Bonds3

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

1-O-tert-butyl 4-O-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] piperidine-1,4-dicarboxylate (PubChem CID 55393354) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-[(3-methyl-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-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] piperidine-1,4-dicarboxylate
PubChem CID55393354
Molecular FormulaC19H25N3O5S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC Name1-O-tert-butyl 4-O-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] piperidine-1,4-dicarboxylate
SMILESCc1csc2nc(COC(=O)C3CCN(C(=O)OC(C)(C)C)CC3)cc(=O)n12
InChIInChI=1S/C19H25N3O5S/c1-12-11-28-17-20-14(9-15(23)22(12)17)10-26-16(24)13-5-7-21(8-6-13)18(25)27-19(2,3)4/h9,11,13H,5-8,10H2,1-4H3
InChIKeyLQHSMBHWNVHQPJ-UHFFFAOYSA-N
XLogP2.75
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-[(3-methyl-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-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] piperidine-1,4-dicarboxylate (CID 55393354) is 1-O-tert-butyl 4-O-[(3-methyl-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-[(3-methyl-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-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] piperidine-1,4-dicarboxylate is Cc1csc2nc(COC(=O)C3CCN(C(=O)OC(C)(C)C)CC3)cc(=O)n12.
What is the InChIKey of 1-O-tert-butyl 4-O-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] piperidine-1,4-dicarboxylate?
The InChIKey is LQHSMBHWNVHQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5S/c1-12-11-28-17-20-14(9-15(23)22(12)17)10-26-16(24)13-5-7-21(8-6-13)18(25)27-19(2,3)4/h9,11,13H,5-8,10H2,1-4H3.
What are the key properties of 1-O-tert-butyl 4-O-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] piperidine-1,4-dicarboxylate has a molecular weight of 407.49 g/mol, XLogP of 2.75, 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-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] piperidine-1,4-dicarboxylate is sourced from PubChem (CID 55393354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).