1-[(2S)-2-[5-[1-[(2-methoxy-5-methylphenyl)methyl]piperidin-4-yl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-methylpropan-1-one

C25H36N4O3 — CID 95805443

IUPAC1-[(2S)-2-[5-[1-[(2-methoxy-5-methylphenyl)methyl]piperidin-4-yl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-methylpropan-1-one
SMILESCOc1ccc(C)cc1CN1CCC(c2nnc([C@@H]3CCCCN3C(=O)C(C)C)o2)CC1
InChIInChI=1S/C25H36N4O3/c1-17(2)25(30)29-12-6-5-7-21(29)24-27-26-23(32-24)19-10-13-28(14-11-19)16-20-15-18(3)8-9-22(20)31-4/h8-9,15,17,19,21H,5-7,10-14,16H2,1-4H3/t21-/m0/s1
InChIKeyOSDYGTLMQAKSER-NRFANRHFSA-N
MW440.59 g/mol
LogP4.48
Rot. Bonds6

About 1-[(2S)-2-[5-[1-[(2-methoxy-5-methylphenyl)methyl]piperidin-4-yl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-methylpropan-1-one

1-[(2S)-2-[5-[1-[(2-methoxy-5-methylphenyl)methyl]piperidin-4-yl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-methylpropan-1-one (PubChem CID 95805443) has the molecular formula C25H36N4O3 and a molecular weight of 440.59 g/mol. Its IUPAC name is 1-[(2S)-2-[5-[1-[(2-methoxy-5-methylphenyl)methyl]piperidin-4-yl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[5-[1-[(2-methoxy-5-methylphenyl)methyl]piperidin-4-yl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-methylpropan-1-one
PubChem CID95805443
Molecular FormulaC25H36N4O3
Molecular Weight440.59 g/mol
Exact Mass440.28
IUPAC Name1-[(2S)-2-[5-[1-[(2-methoxy-5-methylphenyl)methyl]piperidin-4-yl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-methylpropan-1-one
SMILESCOc1ccc(C)cc1CN1CCC(c2nnc([C@@H]3CCCCN3C(=O)C(C)C)o2)CC1
InChIInChI=1S/C25H36N4O3/c1-17(2)25(30)29-12-6-5-7-21(29)24-27-26-23(32-24)19-10-13-28(14-11-19)16-20-15-18(3)8-9-22(20)31-4/h8-9,15,17,19,21H,5-7,10-14,16H2,1-4H3/t21-/m0/s1
InChIKeyOSDYGTLMQAKSER-NRFANRHFSA-N
XLogP4.48
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(2S)-2-[5-[1-[(2-methoxy-5-methylphenyl)methyl]piperidin-4-yl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-methylpropan-1-one with MolForge

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Related Compounds

1-[(2R)-2-[5-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 125017606
2-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-5-(1-methylsulfonylpiperidin-2-yl)-1,3,4-oxadiazole
CID 110247251
2-methyl-1-[2-[5-[1-(2-pyridin-2-yloxyacetyl)piperidin-4-yl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]propan-1-one
CID 127244484
ethyl 1-[(2-methoxy-5-methylphenyl)methyl]piperidine-4-carboxylate
CID 60670285
1-[(2-methoxy-5-methylphenyl)methyl]piperidin-4-ol
CID 47010589
N'-hydroxy-1-[(2-methoxy-5-methylphenyl)methyl]piperidine-4-carboximidamide
CID 77039199
(2S)-N-cyclopentyl-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 8997511
N-[(1S)-1-cyclopropylethyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 8997868
1-[1-[(2-methoxy-5-methylphenyl)methyl]piperidin-4-yl]ethanamine;hydrochloride
CID 119920705
2-[1-[(2-methoxy-5-methylphenyl)methyl]piperidin-4-yl]oxyacetic acid
CID 63904119
2-(2-methoxy-5-methylphenyl)-1-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone
CID 136534988
N-(cyclopropylmethyl)-1-[(2-methoxy-5-methylphenyl)methyl]piperidin-4-amine
CID 81494883

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[5-[1-[(2-methoxy-5-methylphenyl)methyl]piperidin-4-yl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(2S)-2-[5-[1-[(2-methoxy-5-methylphenyl)methyl]piperidin-4-yl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-methylpropan-1-one (CID 95805443) is 1-[(2S)-2-[5-[1-[(2-methoxy-5-methylphenyl)methyl]piperidin-4-yl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(2S)-2-[5-[1-[(2-methoxy-5-methylphenyl)methyl]piperidin-4-yl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(2S)-2-[5-[1-[(2-methoxy-5-methylphenyl)methyl]piperidin-4-yl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-methylpropan-1-one is COc1ccc(C)cc1CN1CCC(c2nnc([C@@H]3CCCCN3C(=O)C(C)C)o2)CC1.
What is the InChIKey of 1-[(2S)-2-[5-[1-[(2-methoxy-5-methylphenyl)methyl]piperidin-4-yl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-methylpropan-1-one?
The InChIKey is OSDYGTLMQAKSER-NRFANRHFSA-N. The full InChI is InChI=1S/C25H36N4O3/c1-17(2)25(30)29-12-6-5-7-21(29)24-27-26-23(32-24)19-10-13-28(14-11-19)16-20-15-18(3)8-9-22(20)31-4/h8-9,15,17,19,21H,5-7,10-14,16H2,1-4H3/t21-/m0/s1.
What are the key properties of 1-[(2S)-2-[5-[1-[(2-methoxy-5-methylphenyl)methyl]piperidin-4-yl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-methylpropan-1-one?
1-[(2S)-2-[5-[1-[(2-methoxy-5-methylphenyl)methyl]piperidin-4-yl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-methylpropan-1-one has a molecular weight of 440.59 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[5-[1-[(2-methoxy-5-methylphenyl)methyl]piperidin-4-yl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 95805443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).