(3S,4R)-1-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-4-phenylpiperidin-3-ol

C20H24N4O2 — CID 162630244

IUPAC(3S,4R)-1-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-4-phenylpiperidin-3-ol
SMILESCc1ccc(-c2nnc(CN3CC[C@H](c4ccccc4)[C@H](O)C3)o2)n1C
InChIInChI=1S/C20H24N4O2/c1-14-8-9-17(23(14)2)20-22-21-19(26-20)13-24-11-10-16(18(25)12-24)15-6-4-3-5-7-15/h3-9,16,18,25H,10-13H2,1-2H3/t16-,18-/m1/s1
InChIKeyCZMBOTQSIRODEE-SJLPKXTDSA-N
MW352.44 g/mol
LogP2.73
Rot. Bonds4

About (3S,4R)-1-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-4-phenylpiperidin-3-ol

(3S,4R)-1-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-4-phenylpiperidin-3-ol (PubChem CID 162630244) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is (3S,4R)-1-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-4-phenylpiperidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-4-phenylpiperidin-3-ol
PubChem CID162630244
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name(3S,4R)-1-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-4-phenylpiperidin-3-ol
SMILESCc1ccc(-c2nnc(CN3CC[C@H](c4ccccc4)[C@H](O)C3)o2)n1C
InChIInChI=1S/C20H24N4O2/c1-14-8-9-17(23(14)2)20-22-21-19(26-20)13-24-11-10-16(18(25)12-24)15-6-4-3-5-7-15/h3-9,16,18,25H,10-13H2,1-2H3/t16-,18-/m1/s1
InChIKeyCZMBOTQSIRODEE-SJLPKXTDSA-N
XLogP2.73
TPSA67.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-3-ol
CID 103898404
2-[[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazole
CID 95122209
(3R,4R)-1-benzyl-4-phenylpiperidin-3-ol
CID 54282589
(4aS,8aR)-6-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70732645
2-(1,5-dimethylpyrrol-2-yl)-5-[[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole
CID 95730107
2-(1,5-dimethylpyrrol-2-yl)-5-[[(2R)-2-(4-fluorophenyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole
CID 95730501
(3aR,5R,6R,7aS)-2-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-6-[(2-methyl-3-pyridinyl)oxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 176503039
4-methyl-1-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-3-ol
CID 103898076
(3R)-1-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-3-ol
CID 111334084
N-[(3S,4R)-1-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
CID 70726445
3-[(dimethylamino)methyl]-1-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-3-ol
CID 56905225
2-phenyl-5-[(4-phenylpiperidin-1-yl)methyl]-1,3,4-oxadiazole
CID 46643022

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-4-phenylpiperidin-3-ol?
The IUPAC name of (3S,4R)-1-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-4-phenylpiperidin-3-ol (CID 162630244) is (3S,4R)-1-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-4-phenylpiperidin-3-ol.
What is the SMILES notation for (3S,4R)-1-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-4-phenylpiperidin-3-ol?
The canonical SMILES for (3S,4R)-1-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-4-phenylpiperidin-3-ol is Cc1ccc(-c2nnc(CN3CC[C@H](c4ccccc4)[C@H](O)C3)o2)n1C.
What is the InChIKey of (3S,4R)-1-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-4-phenylpiperidin-3-ol?
The InChIKey is CZMBOTQSIRODEE-SJLPKXTDSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-14-8-9-17(23(14)2)20-22-21-19(26-20)13-24-11-10-16(18(25)12-24)15-6-4-3-5-7-15/h3-9,16,18,25H,10-13H2,1-2H3/t16-,18-/m1/s1.
What are the key properties of (3S,4R)-1-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-4-phenylpiperidin-3-ol?
(3S,4R)-1-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-4-phenylpiperidin-3-ol has a molecular weight of 352.44 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-4-phenylpiperidin-3-ol is sourced from PubChem (CID 162630244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).