N-tert-butyl-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide

C16H23N5O2S — CID 20893000

IUPACN-tert-butyl-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
SMILESCc1cc(=O)n2nc(N3CCCC(C(=O)NC(C)(C)C)C3)sc2n1
InChIInChI=1S/C16H23N5O2S/c1-10-8-12(22)21-14(17-10)24-15(19-21)20-7-5-6-11(9-20)13(23)18-16(2,3)4/h8,11H,5-7,9H2,1-4H3,(H,18,23)
InChIKeyHQFIDXAACNZITI-UHFFFAOYSA-N
MW349.46 g/mol
LogP1.59
Rot. Bonds2

About N-tert-butyl-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide

N-tert-butyl-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide (PubChem CID 20893000) has the molecular formula C16H23N5O2S and a molecular weight of 349.46 g/mol. Its IUPAC name is N-tert-butyl-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
PubChem CID20893000
Molecular FormulaC16H23N5O2S
Molecular Weight349.46 g/mol
Exact Mass349.16
IUPAC NameN-tert-butyl-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
SMILESCc1cc(=O)n2nc(N3CCCC(C(=O)NC(C)(C)C)C3)sc2n1
InChIInChI=1S/C16H23N5O2S/c1-10-8-12(22)21-14(17-10)24-15(19-21)20-7-5-6-11(9-20)13(23)18-16(2,3)4/h8,11H,5-7,9H2,1-4H3,(H,18,23)
InChIKeyHQFIDXAACNZITI-UHFFFAOYSA-N
XLogP1.59
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide?
The IUPAC name of N-tert-butyl-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide (CID 20893000) is N-tert-butyl-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-tert-butyl-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide?
The canonical SMILES for N-tert-butyl-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide is Cc1cc(=O)n2nc(N3CCCC(C(=O)NC(C)(C)C)C3)sc2n1.
What is the InChIKey of N-tert-butyl-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide?
The InChIKey is HQFIDXAACNZITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2S/c1-10-8-12(22)21-14(17-10)24-15(19-21)20-7-5-6-11(9-20)13(23)18-16(2,3)4/h8,11H,5-7,9H2,1-4H3,(H,18,23).
What are the key properties of N-tert-butyl-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide?
N-tert-butyl-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide has a molecular weight of 349.46 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 20893000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).