tert-butyl 3-[6-[5-(1-prop-1-en-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]azetidine-1-carboxylate;ethane

C27H38N6O3 — CID 142338166

IUPACtert-butyl 3-[6-[5-(1-prop-1-en-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]azetidine-1-carboxylate;ethane
SMILESC=C(C)N1CCC(c2nc(-c3ccc4cnn(C5CN(C(=O)OC(C)(C)C)C5)c4c3)no2)CC1.CC
InChIInChI=1S/C25H32N6O3.C2H6/c1-16(2)29-10-8-17(9-11-29)23-27-22(28-34-23)18-6-7-19-13-26-31(21(19)12-18)20-14-30(15-20)24(32)33-25(3,4)5;1-2/h6-7,12-13,17,20H,1,8-11,14-15H2,2-5H3;1-2H3
InChIKeyGVQMFYLKURFVGO-UHFFFAOYSA-N
MW494.64 g/mol
LogP5.62
Rot. Bonds4

About tert-butyl 3-[6-[5-(1-prop-1-en-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]azetidine-1-carboxylate;ethane

tert-butyl 3-[6-[5-(1-prop-1-en-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]azetidine-1-carboxylate;ethane (PubChem CID 142338166) has the molecular formula C27H38N6O3 and a molecular weight of 494.64 g/mol. Its IUPAC name is tert-butyl 3-[6-[5-(1-prop-1-en-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]azetidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 3-[6-[5-(1-prop-1-en-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]azetidine-1-carboxylate;ethane
PubChem CID142338166
Molecular FormulaC27H38N6O3
Molecular Weight494.64 g/mol
Exact Mass494.30
IUPAC Nametert-butyl 3-[6-[5-(1-prop-1-en-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]azetidine-1-carboxylate;ethane
SMILESC=C(C)N1CCC(c2nc(-c3ccc4cnn(C5CN(C(=O)OC(C)(C)C)C5)c4c3)no2)CC1.CC
InChIInChI=1S/C25H32N6O3.C2H6/c1-16(2)29-10-8-17(9-11-29)23-27-22(28-34-23)18-6-7-19-13-26-31(21(19)12-18)20-14-30(15-20)24(32)33-25(3,4)5;1-2/h6-7,12-13,17,20H,1,8-11,14-15H2,2-5H3;1-2H3
InChIKeyGVQMFYLKURFVGO-UHFFFAOYSA-N
XLogP5.62
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[6-[5-(1-prop-1-en-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]azetidine-1-carboxylate;ethane with MolForge

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Related Compounds

tert-butyl 4-[3-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 134478013
tert-butyl 4-[3-[1-[(1E)-3-fluorobuta-1,3-dienyl]indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 134477759
[4-[3-[6-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]cyclobutyl]oxycarbonylphenyl]-oxoazanium
CID 153308138
methyl 4-[3-[1-(oxetan-3-yl)indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 134477500
tert-butyl 4-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 24803442
tert-butyl 4-[3-[2-(1-acetylazetidin-3-yl)indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 134477535
tert-butyl 4-[3-(1-methylimidazo[1,5-a]pyridin-7-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 142337967
tert-butyl N-[2-oxo-2-[4-[3-(1-propan-2-ylindazol-6-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethyl]carbamate
CID 153308155
tert-butyl N-[4-[3-(1-propan-2-ylindazol-6-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]carbamate
CID 134477858
(1-methylcyclopropyl) 4-[3-[1-(difluoromethyl)indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 153308090
2-(1-methylcyclopropyl)-1-[4-[3-[1-(oxetan-3-yl)indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 134478123
tert-butyl (3S)-3-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate
CID 66618481

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-[5-(1-prop-1-en-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]azetidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 3-[6-[5-(1-prop-1-en-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]azetidine-1-carboxylate;ethane (CID 142338166) is tert-butyl 3-[6-[5-(1-prop-1-en-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]azetidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 3-[6-[5-(1-prop-1-en-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]azetidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 3-[6-[5-(1-prop-1-en-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]azetidine-1-carboxylate;ethane is C=C(C)N1CCC(c2nc(-c3ccc4cnn(C5CN(C(=O)OC(C)(C)C)C5)c4c3)no2)CC1.CC.
What is the InChIKey of tert-butyl 3-[6-[5-(1-prop-1-en-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]azetidine-1-carboxylate;ethane?
The InChIKey is GVQMFYLKURFVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O3.C2H6/c1-16(2)29-10-8-17(9-11-29)23-27-22(28-34-23)18-6-7-19-13-26-31(21(19)12-18)20-14-30(15-20)24(32)33-25(3,4)5;1-2/h6-7,12-13,17,20H,1,8-11,14-15H2,2-5H3;1-2H3.
What are the key properties of tert-butyl 3-[6-[5-(1-prop-1-en-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]azetidine-1-carboxylate;ethane?
tert-butyl 3-[6-[5-(1-prop-1-en-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]azetidine-1-carboxylate;ethane has a molecular weight of 494.64 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-[5-(1-prop-1-en-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]azetidine-1-carboxylate;ethane is sourced from PubChem (CID 142338166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).