tert-butyl 3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]piperidine-1-carboxylate

C25H35N5O4 — CID 24611546

IUPACtert-butyl 3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]piperidine-1-carboxylate
SMILESCc1ccc(-c2noc(CN3CCN(C(=O)C4CCCN(C(=O)OC(C)(C)C)C4)CC3)n2)cc1
InChIInChI=1S/C25H35N5O4/c1-18-7-9-19(10-8-18)22-26-21(34-27-22)17-28-12-14-29(15-13-28)23(31)20-6-5-11-30(16-20)24(32)33-25(2,3)4/h7-10,20H,5-6,11-17H2,1-4H3
InChIKeyRTHWGZTUHCBJKO-UHFFFAOYSA-N
MW469.59 g/mol
LogP3.34
Rot. Bonds4

About tert-butyl 3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]piperidine-1-carboxylate

tert-butyl 3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]piperidine-1-carboxylate (PubChem CID 24611546) has the molecular formula C25H35N5O4 and a molecular weight of 469.59 g/mol. Its IUPAC name is tert-butyl 3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]piperidine-1-carboxylate
PubChem CID24611546
Molecular FormulaC25H35N5O4
Molecular Weight469.59 g/mol
Exact Mass469.27
IUPAC Nametert-butyl 3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]piperidine-1-carboxylate
SMILESCc1ccc(-c2noc(CN3CCN(C(=O)C4CCCN(C(=O)OC(C)(C)C)C4)CC3)n2)cc1
InChIInChI=1S/C25H35N5O4/c1-18-7-9-19(10-8-18)22-26-21(34-27-22)17-28-12-14-29(15-13-28)23(31)20-6-5-11-30(16-20)24(32)33-25(2,3)4/h7-10,20H,5-6,11-17H2,1-4H3
InChIKeyRTHWGZTUHCBJKO-UHFFFAOYSA-N
XLogP3.34
TPSA92.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]piperidine-1-carboxylate with MolForge

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Related Compounds

[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 43930303
[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 43930302
tert-butyl 3-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 175941744
[1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 38143577
(3-aminocyclohexyl)-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119839983
[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 43930510
1-O-tert-butyl 3-O-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl] (3S)-piperidine-1,3-dicarboxylate
CID 33083338
[4-(4-fluorophenyl)piperazin-1-yl]-[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]methanone
CID 43930403
[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 43929878
4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1-pentan-3-ylpyrrolidin-2-one
CID 112827875
[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 43932946
[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 43931674

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]piperidine-1-carboxylate (CID 24611546) is tert-butyl 3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]piperidine-1-carboxylate is Cc1ccc(-c2noc(CN3CCN(C(=O)C4CCCN(C(=O)OC(C)(C)C)C4)CC3)n2)cc1.
What is the InChIKey of tert-butyl 3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]piperidine-1-carboxylate?
The InChIKey is RTHWGZTUHCBJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O4/c1-18-7-9-19(10-8-18)22-26-21(34-27-22)17-28-12-14-29(15-13-28)23(31)20-6-5-11-30(16-20)24(32)33-25(2,3)4/h7-10,20H,5-6,11-17H2,1-4H3.
What are the key properties of tert-butyl 3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]piperidine-1-carboxylate?
tert-butyl 3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]piperidine-1-carboxylate has a molecular weight of 469.59 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 24611546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).