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

C18H24N4O4S — CID 9059504

IUPAC(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
SMILESCc1cc(=O)n2nc(COC(=O)C3CCN(C(=O)C(C)(C)C)CC3)sc2n1
InChIInChI=1S/C18H24N4O4S/c1-11-9-14(23)22-17(19-11)27-13(20-22)10-26-15(24)12-5-7-21(8-6-12)16(25)18(2,3)4/h9,12H,5-8,10H2,1-4H3
InChIKeyDKUKVZCIHVIBOT-UHFFFAOYSA-N
MW392.48 g/mol
LogP1.79
Rot. Bonds3

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

(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate (PubChem CID 9059504) has the molecular formula C18H24N4O4S and a molecular weight of 392.48 g/mol. Its IUPAC name is (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
PubChem CID9059504
Molecular FormulaC18H24N4O4S
Molecular Weight392.48 g/mol
Exact Mass392.15
IUPAC Name(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
SMILESCc1cc(=O)n2nc(COC(=O)C3CCN(C(=O)C(C)(C)C)CC3)sc2n1
InChIInChI=1S/C18H24N4O4S/c1-11-9-14(23)22-17(19-11)27-13(20-22)10-26-15(24)12-5-7-21(8-6-12)16(25)18(2,3)4/h9,12H,5-8,10H2,1-4H3
InChIKeyDKUKVZCIHVIBOT-UHFFFAOYSA-N
XLogP1.79
TPSA93.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate?
The IUPAC name of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate (CID 9059504) is (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate.
What is the SMILES notation for (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate?
The canonical SMILES for (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate is Cc1cc(=O)n2nc(COC(=O)C3CCN(C(=O)C(C)(C)C)CC3)sc2n1.
What is the InChIKey of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate?
The InChIKey is DKUKVZCIHVIBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4S/c1-11-9-14(23)22-17(19-11)27-13(20-22)10-26-15(24)12-5-7-21(8-6-12)16(25)18(2,3)4/h9,12H,5-8,10H2,1-4H3.
What are the key properties of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate?
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate has a molecular weight of 392.48 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate is sourced from PubChem (CID 9059504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).