1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide

C21H25N5O2S — CID 20929427

IUPAC1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide
SMILESCSc1ccc(CCNC(=O)C2CCCN(c3ncnc4onc(C)c34)C2)cc1
InChIInChI=1S/C21H25N5O2S/c1-14-18-19(23-13-24-21(18)28-25-14)26-11-3-4-16(12-26)20(27)22-10-9-15-5-7-17(29-2)8-6-15/h5-8,13,16H,3-4,9-12H2,1-2H3,(H,22,27)
InChIKeyXQMGQHJZSULTKK-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.22
Rot. Bonds6

About 1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide

1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide (PubChem CID 20929427) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is 1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide
PubChem CID20929427
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide
SMILESCSc1ccc(CCNC(=O)C2CCCN(c3ncnc4onc(C)c34)C2)cc1
InChIInChI=1S/C21H25N5O2S/c1-14-18-19(23-13-24-21(18)28-25-14)26-11-3-4-16(12-26)20(27)22-10-9-15-5-7-17(29-2)8-6-15/h5-8,13,16H,3-4,9-12H2,1-2H3,(H,22,27)
InChIKeyXQMGQHJZSULTKK-UHFFFAOYSA-N
XLogP3.22
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-ethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide
CID 46282638
(3S)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide
CID 92723534
(3R)-1-(3-ethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
CID 92723545
(3S)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide
CID 92745768
1-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
CID 46290089
(3R)-1-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
CID 92866359
1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide
CID 20929378
(3R)-1-(3-ethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 92745865
N-[2-(2-chlorophenyl)ethyl]-1-(3-ethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 46282643
(3R)-N-[(4-chlorophenyl)methyl]-1-(3-ethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 92745855
(3R)-N-(2,4-difluorophenyl)-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 92692710
(3S)-N-benzyl-1-(3-ethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 92745850

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide?
The IUPAC name of 1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide (CID 20929427) is 1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide?
The canonical SMILES for 1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide is CSc1ccc(CCNC(=O)C2CCCN(c3ncnc4onc(C)c34)C2)cc1.
What is the InChIKey of 1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide?
The InChIKey is XQMGQHJZSULTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-14-18-19(23-13-24-21(18)28-25-14)26-11-3-4-16(12-26)20(27)22-10-9-15-5-7-17(29-2)8-6-15/h5-8,13,16H,3-4,9-12H2,1-2H3,(H,22,27).
What are the key properties of 1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide?
1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide has a molecular weight of 411.53 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 20929427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).