tert-butyl 3-[[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]methyl]piperidine-1-carboxylate

C25H36N4O4 — CID 60618310

IUPACtert-butyl 3-[[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)c1ccc(-c2noc(CCC(=O)NCC3CCCN(C(=O)OC(C)(C)C)C3)n2)cc1
InChIInChI=1S/C25H36N4O4/c1-17(2)19-8-10-20(11-9-19)23-27-22(33-28-23)13-12-21(30)26-15-18-7-6-14-29(16-18)24(31)32-25(3,4)5/h8-11,17-18H,6-7,12-16H2,1-5H3,(H,26,30)
InChIKeyMNKSVKDTJCYJCN-UHFFFAOYSA-N
MW456.59 g/mol
LogP4.56
Rot. Bonds7

About tert-butyl 3-[[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]methyl]piperidine-1-carboxylate

tert-butyl 3-[[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]methyl]piperidine-1-carboxylate (PubChem CID 60618310) has the molecular formula C25H36N4O4 and a molecular weight of 456.59 g/mol. Its IUPAC name is tert-butyl 3-[[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]methyl]piperidine-1-carboxylate
PubChem CID60618310
Molecular FormulaC25H36N4O4
Molecular Weight456.59 g/mol
Exact Mass456.27
IUPAC Nametert-butyl 3-[[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)c1ccc(-c2noc(CCC(=O)NCC3CCCN(C(=O)OC(C)(C)C)C3)n2)cc1
InChIInChI=1S/C25H36N4O4/c1-17(2)19-8-10-20(11-9-19)23-27-22(33-28-23)13-12-21(30)26-15-18-7-6-14-29(16-18)24(31)32-25(3,4)5/h8-11,17-18H,6-7,12-16H2,1-5H3,(H,26,30)
InChIKeyMNKSVKDTJCYJCN-UHFFFAOYSA-N
XLogP4.56
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(methylamino)piperidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
CID 119489292
1-[(3R)-3-aminopyrrolidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 119410427
1-[(2S)-2-methylpyrrolidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 95782745
N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide;hydrochloride
CID 120944467
3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]-N-propylpropanamide
CID 18148189
N-[[(3R)-1-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]piperidin-3-yl]methyl]butanamide
CID 52522126
N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 55526537
N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 30483528
N-[(4-chlorophenyl)methyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 31064361
N-(3-aminopropyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 119406004
tert-butyl 3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 24611546
N-piperidin-3-yl-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 119425634

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]methyl]piperidine-1-carboxylate (CID 60618310) is tert-butyl 3-[[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]methyl]piperidine-1-carboxylate is CC(C)c1ccc(-c2noc(CCC(=O)NCC3CCCN(C(=O)OC(C)(C)C)C3)n2)cc1.
What is the InChIKey of tert-butyl 3-[[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]methyl]piperidine-1-carboxylate?
The InChIKey is MNKSVKDTJCYJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O4/c1-17(2)19-8-10-20(11-9-19)23-27-22(33-28-23)13-12-21(30)26-15-18-7-6-14-29(16-18)24(31)32-25(3,4)5/h8-11,17-18H,6-7,12-16H2,1-5H3,(H,26,30).
What are the key properties of tert-butyl 3-[[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]methyl]piperidine-1-carboxylate?
tert-butyl 3-[[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]methyl]piperidine-1-carboxylate has a molecular weight of 456.59 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 60618310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).