methyl (2R)-1-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-2-carboxylate

C14H18N4O3S — CID 94431243

IUPACmethyl (2R)-1-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCCN1Cc1cc(=O)n2nc(C)sc2n1
InChIInChI=1S/C14H18N4O3S/c1-9-16-18-12(19)7-10(15-14(18)22-9)8-17-6-4-3-5-11(17)13(20)21-2/h7,11H,3-6,8H2,1-2H3/t11-/m1/s1
InChIKeyBGSZIIDPHUVTJZ-LLVKDONJSA-N
MW322.39 g/mol
LogP0.99
Rot. Bonds3

About methyl (2R)-1-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-2-carboxylate

methyl (2R)-1-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-2-carboxylate (PubChem CID 94431243) has the molecular formula C14H18N4O3S and a molecular weight of 322.39 g/mol. Its IUPAC name is methyl (2R)-1-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-2-carboxylate
PubChem CID94431243
Molecular FormulaC14H18N4O3S
Molecular Weight322.39 g/mol
Exact Mass322.11
IUPAC Namemethyl (2R)-1-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCCN1Cc1cc(=O)n2nc(C)sc2n1
InChIInChI=1S/C14H18N4O3S/c1-9-16-18-12(19)7-10(15-14(18)22-9)8-17-6-4-3-5-11(17)13(20)21-2/h7,11H,3-6,8H2,1-2H3/t11-/m1/s1
InChIKeyBGSZIIDPHUVTJZ-LLVKDONJSA-N
XLogP0.99
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 47015498
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CID 47054281
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CID 51086772
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CID 62026352
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CID 62655358
CID 62655358
CID 79835230
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CID 92849162
CID 92849162

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-2-carboxylate?
The IUPAC name of methyl (2R)-1-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-2-carboxylate (CID 94431243) is methyl (2R)-1-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl (2R)-1-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-2-carboxylate?
The canonical SMILES for methyl (2R)-1-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-2-carboxylate is COC(=O)[C@H]1CCCCN1Cc1cc(=O)n2nc(C)sc2n1.
What is the InChIKey of methyl (2R)-1-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-2-carboxylate?
The InChIKey is BGSZIIDPHUVTJZ-LLVKDONJSA-N. The full InChI is InChI=1S/C14H18N4O3S/c1-9-16-18-12(19)7-10(15-14(18)22-9)8-17-6-4-3-5-11(17)13(20)21-2/h7,11H,3-6,8H2,1-2H3/t11-/m1/s1.
What are the key properties of methyl (2R)-1-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-2-carboxylate?
methyl (2R)-1-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-2-carboxylate has a molecular weight of 322.39 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-2-carboxylate is sourced from PubChem (CID 94431243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).