tert-butyl 4-[3-[4-methanimidoyl-3-[(3-methoxycyclobutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate

C24H33N5O4 — CID 142338179

IUPACtert-butyl 4-[3-[4-methanimidoyl-3-[(3-methoxycyclobutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
SMILES[H]/N=C/c1ccc(-c2noc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1NC1CC(OC)C1
InChIInChI=1S/C24H33N5O4/c1-24(2,3)32-23(30)29-9-7-15(8-10-29)22-27-21(28-33-22)16-5-6-17(14-25)20(11-16)26-18-12-19(13-18)31-4/h5-6,11,14-15,18-19,25-26H,7-10,12-13H2,1-4H3/b25-14+
InChIKeyUHIAEIVDHGHVHN-AFUMVMLFSA-N
MW455.56 g/mol
LogP4.44
Rot. Bonds6

About tert-butyl 4-[3-[4-methanimidoyl-3-[(3-methoxycyclobutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[3-[4-methanimidoyl-3-[(3-methoxycyclobutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate (PubChem CID 142338179) has the molecular formula C24H33N5O4 and a molecular weight of 455.56 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-methanimidoyl-3-[(3-methoxycyclobutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[4-methanimidoyl-3-[(3-methoxycyclobutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
PubChem CID142338179
Molecular FormulaC24H33N5O4
Molecular Weight455.56 g/mol
Exact Mass455.25
IUPAC Nametert-butyl 4-[3-[4-methanimidoyl-3-[(3-methoxycyclobutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
SMILES[H]/N=C/c1ccc(-c2noc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1NC1CC(OC)C1
InChIInChI=1S/C24H33N5O4/c1-24(2,3)32-23(30)29-9-7-15(8-10-29)22-27-21(28-33-22)16-5-6-17(14-25)20(11-16)26-18-12-19(13-18)31-4/h5-6,11,14-15,18-19,25-26H,7-10,12-13H2,1-4H3/b25-14+
InChIKeyUHIAEIVDHGHVHN-AFUMVMLFSA-N
XLogP4.44
TPSA113.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[4-methanimidoyl-3-[(3-methoxycyclobutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[4-methanimidoyl-3-[(3-methoxycyclobutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate (CID 142338179) is tert-butyl 4-[3-[4-methanimidoyl-3-[(3-methoxycyclobutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[4-methanimidoyl-3-[(3-methoxycyclobutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[4-methanimidoyl-3-[(3-methoxycyclobutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate is [H]/N=C/c1ccc(-c2noc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1NC1CC(OC)C1.
What is the InChIKey of tert-butyl 4-[3-[4-methanimidoyl-3-[(3-methoxycyclobutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?
The InChIKey is UHIAEIVDHGHVHN-AFUMVMLFSA-N. The full InChI is InChI=1S/C24H33N5O4/c1-24(2,3)32-23(30)29-9-7-15(8-10-29)22-27-21(28-33-22)16-5-6-17(14-25)20(11-16)26-18-12-19(13-18)31-4/h5-6,11,14-15,18-19,25-26H,7-10,12-13H2,1-4H3/b25-14+.
What are the key properties of tert-butyl 4-[3-[4-methanimidoyl-3-[(3-methoxycyclobutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-[4-methanimidoyl-3-[(3-methoxycyclobutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate has a molecular weight of 455.56 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[4-methanimidoyl-3-[(3-methoxycyclobutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 142338179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).