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

C21H25N5O2S — CID 92723545

IUPAC(3R)-1-(3-ethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
SMILESCCc1noc2ncnc(N3CCC[C@@H](C(=O)NCc4ccc(SC)cc4)C3)c12
InChIInChI=1S/C21H25N5O2S/c1-3-17-18-19(23-13-24-21(18)28-25-17)26-10-4-5-15(12-26)20(27)22-11-14-6-8-16(29-2)9-7-14/h6-9,13,15H,3-5,10-12H2,1-2H3,(H,22,27)/t15-/m1/s1
InChIKeyGNAAAXYUXVWTMR-OAHLLOKOSA-N
MW411.53 g/mol
LogP3.43
Rot. Bonds6

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

(3R)-1-(3-ethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 92723545) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is (3R)-1-(3-ethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(3-ethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
PubChem CID92723545
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name(3R)-1-(3-ethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
SMILESCCc1noc2ncnc(N3CCC[C@@H](C(=O)NCc4ccc(SC)cc4)C3)c12
InChIInChI=1S/C21H25N5O2S/c1-3-17-18-19(23-13-24-21(18)28-25-17)26-10-4-5-15(12-26)20(27)22-11-14-6-8-16(29-2)9-7-14/h6-9,13,15H,3-5,10-12H2,1-2H3,(H,22,27)/t15-/m1/s1
InChIKeyGNAAAXYUXVWTMR-OAHLLOKOSA-N
XLogP3.43
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 ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-1-(3-ethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 92745865
1-(3-ethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide
CID 46282638
(3R)-N-[(4-chlorophenyl)methyl]-1-(3-ethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 92745855
(3S)-N-benzyl-1-(3-ethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 92745850
(3R)-1-(3-ethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide
CID 92745897
(3R)-1-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
CID 92866359
1-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
CID 46290089
N-[(2-chlorophenyl)methyl]-1-(3-ethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 46282615
1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide
CID 20929427
(3R)-N-[(2-ethoxyphenyl)methyl]-1-(3-ethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 92745889
(3R)-N-[(4-chlorophenyl)methyl]-1-(3-ethyl-6-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 92745801
N-[2-(2-chlorophenyl)ethyl]-1-(3-ethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 46282643

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(3-ethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-(3-ethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide (CID 92723545) is (3R)-1-(3-ethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(3-ethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-(3-ethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide is CCc1noc2ncnc(N3CCC[C@@H](C(=O)NCc4ccc(SC)cc4)C3)c12.
What is the InChIKey of (3R)-1-(3-ethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is GNAAAXYUXVWTMR-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-3-17-18-19(23-13-24-21(18)28-25-17)26-10-4-5-15(12-26)20(27)22-11-14-6-8-16(29-2)9-7-14/h6-9,13,15H,3-5,10-12H2,1-2H3,(H,22,27)/t15-/m1/s1.
What are the key properties of (3R)-1-(3-ethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide?
(3R)-1-(3-ethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 411.53 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(3-ethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 92723545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).