(5E)-5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one

C22H23N3O3S — CID 121335401

IUPAC(5E)-5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one
SMILESC/C(=C1\SC(N2CCC3(CC2)OCc2ccccc23)=NC1=O)c1c(C)noc1C
InChIInChI=1S/C22H23N3O3S/c1-13(18-14(2)24-28-15(18)3)19-20(26)23-21(29-19)25-10-8-22(9-11-25)17-7-5-4-6-16(17)12-27-22/h4-7H,8-12H2,1-3H3/b19-13+
InChIKeyNGOZZZJWUIFBFK-CPNJWEJPSA-N
MW409.51 g/mol
LogP4.17
Rot. Bonds1

About (5E)-5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one

(5E)-5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one (PubChem CID 121335401) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is (5E)-5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one
PubChem CID121335401
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name(5E)-5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one
SMILESC/C(=C1\SC(N2CCC3(CC2)OCc2ccccc23)=NC1=O)c1c(C)noc1C
InChIInChI=1S/C22H23N3O3S/c1-13(18-14(2)24-28-15(18)3)19-20(26)23-21(29-19)25-10-8-22(9-11-25)17-7-5-4-6-16(17)12-27-22/h4-7H,8-12H2,1-3H3/b19-13+
InChIKeyNGOZZZJWUIFBFK-CPNJWEJPSA-N
XLogP4.17
TPSA67.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one
CID 130377561
(5Z)-5-[1-(1H-pyrrol-2-yl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one
CID 130377537
(5Z)-5-[1-(2-methyl-4-pyridinyl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one
CID 130377551
(5Z)-5-(1-methoxypropan-2-ylidene)-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one
CID 130377542
(5Z)-5-[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one
CID 121335329
(5Z)-5-(2-methoxycyclohexylidene)-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one
CID 130377549
1'-[(5E)-5-[1-(6-chloro-3-pyridinyl)ethylidene]-4-oxo-1,3-thiazol-2-yl]spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 121335350
1'-phenylspiro[1H-2-benzofuran-3,4'-piperidine]
CID 86733482
1'-ethylspiro[1H-2-benzofuran-3,4'-piperidine]
CID 10036300
5-butyl-5-methyl-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-oxazol-4-one
CID 118325614
2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylspiro[1,3-oxazole-5,4'-2,3-dihydro-1H-naphthalene]-4-one
CID 118174268
3-(1,3-benzothiazol-2-yl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one
CID 123472255

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one?
The IUPAC name of (5E)-5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one (CID 121335401) is (5E)-5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one?
The canonical SMILES for (5E)-5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one is C/C(=C1\SC(N2CCC3(CC2)OCc2ccccc23)=NC1=O)c1c(C)noc1C.
What is the InChIKey of (5E)-5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one?
The InChIKey is NGOZZZJWUIFBFK-CPNJWEJPSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-13(18-14(2)24-28-15(18)3)19-20(26)23-21(29-19)25-10-8-22(9-11-25)17-7-5-4-6-16(17)12-27-22/h4-7H,8-12H2,1-3H3/b19-13+.
What are the key properties of (5E)-5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one?
(5E)-5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one has a molecular weight of 409.51 g/mol, XLogP of 4.17, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one is sourced from PubChem (CID 121335401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).