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

C20H23N5O2S — CID 3239512

IUPAC1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(2-phenylethyl)piperidine-4-carboxamide
SMILESCc1cc(=O)n2nc(N3CCC(C(=O)NCCc4ccccc4)CC3)sc2n1
InChIInChI=1S/C20H23N5O2S/c1-14-13-17(26)25-19(22-14)28-20(23-25)24-11-8-16(9-12-24)18(27)21-10-7-15-5-3-2-4-6-15/h2-6,13,16H,7-12H2,1H3,(H,21,27)
InChIKeyUYFQBDABKWKOEK-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.03
Rot. Bonds5

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

1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(2-phenylethyl)piperidine-4-carboxamide (PubChem CID 3239512) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(2-phenylethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(2-phenylethyl)piperidine-4-carboxamide
PubChem CID3239512
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(2-phenylethyl)piperidine-4-carboxamide
SMILESCc1cc(=O)n2nc(N3CCC(C(=O)NCCc4ccccc4)CC3)sc2n1
InChIInChI=1S/C20H23N5O2S/c1-14-13-17(26)25-19(22-14)28-20(23-25)24-11-8-16(9-12-24)18(27)21-10-7-15-5-3-2-4-6-15/h2-6,13,16H,7-12H2,1H3,(H,21,27)
InChIKeyUYFQBDABKWKOEK-UHFFFAOYSA-N
XLogP2.03
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(2-phenylethyl)piperidine-4-carboxamide?
The IUPAC name of 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(2-phenylethyl)piperidine-4-carboxamide (CID 3239512) is 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(2-phenylethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(2-phenylethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(2-phenylethyl)piperidine-4-carboxamide is Cc1cc(=O)n2nc(N3CCC(C(=O)NCCc4ccccc4)CC3)sc2n1.
What is the InChIKey of 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(2-phenylethyl)piperidine-4-carboxamide?
The InChIKey is UYFQBDABKWKOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-14-13-17(26)25-19(22-14)28-20(23-25)24-11-8-16(9-12-24)18(27)21-10-7-15-5-3-2-4-6-15/h2-6,13,16H,7-12H2,1H3,(H,21,27).
What are the key properties of 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(2-phenylethyl)piperidine-4-carboxamide?
1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(2-phenylethyl)piperidine-4-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(2-phenylethyl)piperidine-4-carboxamide is sourced from PubChem (CID 3239512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).