3-methyl-5-[(2S,3R)-2-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]oxan-3-yl]-1,2,4-oxadiazole

C18H27N5O2 — CID 167934478

IUPAC3-methyl-5-[(2S,3R)-2-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]oxan-3-yl]-1,2,4-oxadiazole
SMILESCc1noc([C@@H]2CCCO[C@H]2C2CCN(Cc3cnn(C)c3)CC2)n1
InChIInChI=1S/C18H27N5O2/c1-13-20-18(25-21-13)16-4-3-9-24-17(16)15-5-7-23(8-6-15)12-14-10-19-22(2)11-14/h10-11,15-17H,3-9,12H2,1-2H3/t16-,17+/m1/s1
InChIKeyXXBXGTGDOWBZGT-SJORKVTESA-N
MW345.45 g/mol
LogP2.29
Rot. Bonds4

About 3-methyl-5-[(2S,3R)-2-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]oxan-3-yl]-1,2,4-oxadiazole

3-methyl-5-[(2S,3R)-2-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]oxan-3-yl]-1,2,4-oxadiazole (PubChem CID 167934478) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 3-methyl-5-[(2S,3R)-2-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]oxan-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-methyl-5-[(2S,3R)-2-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]oxan-3-yl]-1,2,4-oxadiazole
PubChem CID167934478
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name3-methyl-5-[(2S,3R)-2-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]oxan-3-yl]-1,2,4-oxadiazole
SMILESCc1noc([C@@H]2CCCO[C@H]2C2CCN(Cc3cnn(C)c3)CC2)n1
InChIInChI=1S/C18H27N5O2/c1-13-20-18(25-21-13)16-4-3-9-24-17(16)15-5-7-23(8-6-15)12-14-10-19-22(2)11-14/h10-11,15-17H,3-9,12H2,1-2H3/t16-,17+/m1/s1
InChIKeyXXBXGTGDOWBZGT-SJORKVTESA-N
XLogP2.29
TPSA69.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-methyl-5-[(2S,3R)-2-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]oxan-3-yl]-1,2,4-oxadiazole
CID 146139495
3-methyl-5-[(2S,3R)-2-[1-[2-(1H-pyrazol-4-yl)ethyl]piperidin-4-yl]oxan-3-yl]-1,2,4-oxadiazole
CID 167966507
(3S,3aS,6aS)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
CID 97477773
3-methyl-5-[(2S)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 95817558
3-methyl-5-[(2S,3R)-2-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]oxan-3-yl]-1,2,4-oxadiazole
CID 138019437
(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
CID 97364499
3-methyl-5-[1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 122152728
1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 118769589
4-bromo-1-[(1-methylpyrazol-4-yl)methyl]piperidine
CID 80680049
4-[(1-methylpyrazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 19291506
1-[(1-methylpyrazol-4-yl)methyl]-4-(1H-pyrazol-5-yl)piperidine
CID 95817555
5-(1-azabicyclo[3.2.1]octan-6-yl)-3-methyl-1,2,4-oxadiazole
CID 21476654

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(2S,3R)-2-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]oxan-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-methyl-5-[(2S,3R)-2-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]oxan-3-yl]-1,2,4-oxadiazole (CID 167934478) is 3-methyl-5-[(2S,3R)-2-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]oxan-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-methyl-5-[(2S,3R)-2-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]oxan-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-methyl-5-[(2S,3R)-2-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]oxan-3-yl]-1,2,4-oxadiazole is Cc1noc([C@@H]2CCCO[C@H]2C2CCN(Cc3cnn(C)c3)CC2)n1.
What is the InChIKey of 3-methyl-5-[(2S,3R)-2-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]oxan-3-yl]-1,2,4-oxadiazole?
The InChIKey is XXBXGTGDOWBZGT-SJORKVTESA-N. The full InChI is InChI=1S/C18H27N5O2/c1-13-20-18(25-21-13)16-4-3-9-24-17(16)15-5-7-23(8-6-15)12-14-10-19-22(2)11-14/h10-11,15-17H,3-9,12H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of 3-methyl-5-[(2S,3R)-2-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]oxan-3-yl]-1,2,4-oxadiazole?
3-methyl-5-[(2S,3R)-2-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]oxan-3-yl]-1,2,4-oxadiazole has a molecular weight of 345.45 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(2S,3R)-2-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]oxan-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 167934478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).