methyl 1-[(3-benzhydryl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxylate

C23H25N3O3 — CID 42120342

IUPACmethyl 1-[(3-benzhydryl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(Cc2nc(C(c3ccccc3)c3ccccc3)no2)CC1
InChIInChI=1S/C23H25N3O3/c1-28-23(27)19-12-14-26(15-13-19)16-20-24-22(25-29-20)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,19,21H,12-16H2,1H3
InChIKeyWDRCROPVLKLOLL-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.63
Rot. Bonds6

About methyl 1-[(3-benzhydryl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxylate

methyl 1-[(3-benzhydryl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxylate (PubChem CID 42120342) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is methyl 1-[(3-benzhydryl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3-benzhydryl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxylate
PubChem CID42120342
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Namemethyl 1-[(3-benzhydryl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(Cc2nc(C(c3ccccc3)c3ccccc3)no2)CC1
InChIInChI=1S/C23H25N3O3/c1-28-23(27)19-12-14-26(15-13-19)16-20-24-22(25-29-20)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,19,21H,12-16H2,1H3
InChIKeyWDRCROPVLKLOLL-UHFFFAOYSA-N
XLogP3.63
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3-benzhydryl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-ol
CID 30898469
(S)-[1-[(3-benzhydryl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]-thiophen-2-ylmethanol
CID 26407832
(S)-[1-[(3-benzhydryl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]-pyridin-3-ylmethanol
CID 30876748
methyl 1-(2-hydroxy-2-phenylethyl)piperidine-4-carboxylate
CID 60632376
methyl 1-(2-benzhydryloxyethyl)piperidine-4-carboxylate
CID 86913313
1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(1-phenylethyl)piperidine-4-carboxamide
CID 43927574
N-benzhydryl-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38142341
N-methyl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide
CID 24649063
methyl 1-[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]piperidine-4-carboxylate
CID 38152533
3-[methoxy(phenyl)methyl]-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 116743762
(4-methylphenyl)-[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]methanone
CID 51087755
N-(2-methoxyethyl)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide
CID 33083256

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3-benzhydryl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[(3-benzhydryl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxylate (CID 42120342) is methyl 1-[(3-benzhydryl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[(3-benzhydryl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[(3-benzhydryl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxylate is COC(=O)C1CCN(Cc2nc(C(c3ccccc3)c3ccccc3)no2)CC1.
What is the InChIKey of methyl 1-[(3-benzhydryl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxylate?
The InChIKey is WDRCROPVLKLOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-28-23(27)19-12-14-26(15-13-19)16-20-24-22(25-29-20)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,19,21H,12-16H2,1H3.
What are the key properties of methyl 1-[(3-benzhydryl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxylate?
methyl 1-[(3-benzhydryl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxylate has a molecular weight of 391.47 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3-benzhydryl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 42120342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).