2-[[4-(1,2-oxazol-3-ylmethyl)-2-(pyridin-2-ylmethyl)-3-(1,3-thiazol-2-ylmethyl)-1-benzofuran-5-yl]methyl]-1,3-oxazole

C26H20N4O3S — CID 141170647

IUPAC2-[[4-(1,2-oxazol-3-ylmethyl)-2-(pyridin-2-ylmethyl)-3-(1,3-thiazol-2-ylmethyl)-1-benzofuran-5-yl]methyl]-1,3-oxazole
SMILESc1ccc(Cc2oc3ccc(Cc4ncco4)c(Cc4ccon4)c3c2Cc2nccs2)nc1
InChIInChI=1S/C26H20N4O3S/c1-2-7-27-18(3-1)15-23-21(16-25-29-9-12-34-25)26-20(14-19-6-10-32-30-19)17(4-5-22(26)33-23)13-24-28-8-11-31-24/h1-12H,13-16H2
InChIKeyIDHIKTYXBJWFCP-UHFFFAOYSA-N
MW468.54 g/mol
LogP5.62
Rot. Bonds8

About 2-[[4-(1,2-oxazol-3-ylmethyl)-2-(pyridin-2-ylmethyl)-3-(1,3-thiazol-2-ylmethyl)-1-benzofuran-5-yl]methyl]-1,3-oxazole

2-[[4-(1,2-oxazol-3-ylmethyl)-2-(pyridin-2-ylmethyl)-3-(1,3-thiazol-2-ylmethyl)-1-benzofuran-5-yl]methyl]-1,3-oxazole (PubChem CID 141170647) has the molecular formula C26H20N4O3S and a molecular weight of 468.54 g/mol. Its IUPAC name is 2-[[4-(1,2-oxazol-3-ylmethyl)-2-(pyridin-2-ylmethyl)-3-(1,3-thiazol-2-ylmethyl)-1-benzofuran-5-yl]methyl]-1,3-oxazole.

Molecular Properties

Compound Name2-[[4-(1,2-oxazol-3-ylmethyl)-2-(pyridin-2-ylmethyl)-3-(1,3-thiazol-2-ylmethyl)-1-benzofuran-5-yl]methyl]-1,3-oxazole
PubChem CID141170647
Molecular FormulaC26H20N4O3S
Molecular Weight468.54 g/mol
Exact Mass468.13
IUPAC Name2-[[4-(1,2-oxazol-3-ylmethyl)-2-(pyridin-2-ylmethyl)-3-(1,3-thiazol-2-ylmethyl)-1-benzofuran-5-yl]methyl]-1,3-oxazole
SMILESc1ccc(Cc2oc3ccc(Cc4ncco4)c(Cc4ccon4)c3c2Cc2nccs2)nc1
InChIInChI=1S/C26H20N4O3S/c1-2-7-27-18(3-1)15-23-21(16-25-29-9-12-34-25)26-20(14-19-6-10-32-30-19)17(4-5-22(26)33-23)13-24-28-8-11-31-24/h1-12H,13-16H2
InChIKeyIDHIKTYXBJWFCP-UHFFFAOYSA-N
XLogP5.62
TPSA90.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.54
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[4-(1,2-oxazol-3-ylmethyl)-2-(pyridin-2-ylmethyl)-3-(1,3-thiazol-2-ylmethyl)-1-benzofuran-5-yl]methyl]-1,3-oxazole with MolForge

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Related Compounds

2-[2-[[4-Pentoxy-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]furo[3,2-c]pyridine
CID 157594504
6-Fluoro-3-[1-[3-[[4-(1,3-oxazol-5-yl)-1,3-thiazol-2-yl]oxy]propyl]piperidin-4-yl]-1,2-benzoxazole
CID 169107141
(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(1,3-thiazol-2-ylmethyl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione
CID 58053595
4-Tert-butyl-15-methoxy-14-(1,3-oxazol-2-yl)-10-(1,3-thiazol-5-yl)-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one
CID 58124896
2-[1-[3-[2-[(6-Propan-2-yloxy-3-pyridinyl)oxy]-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]isoindole-1,3-dione
CID 69436822
5-Tert-butyl-16-methoxy-15-(1,3-oxazol-2-yl)-11-(1,3-thiazol-5-yl)-4-oxa-1,5-diazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaene
CID 88972720
3-[6-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-1-(furan-2-yl)-3-(1,3-thiazol-2-yl)-5-thiophen-2-yl-2H-pyridin-2-yl]-1,2-oxazole
CID 141099800
2-[4-(Furan-2-yl)-2-(1,2-oxazol-3-yl)-5-thiophen-2-yl-1-benzofuran-3-yl]-1,3-oxazole
CID 141270519
2-[5-(1-benzofuran-2-yl)-6-(1,2-oxazol-3-yl)-7-(1H-pyrrol-2-yl)-2-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)-1-benzothiophen-3-yl]-1,3-oxazole
CID 141270523
3-Methyl-1,2-benzothiazole;3-methyl-1,2-benzoxazole;3-methylfuro[2,3-b]pyridine;3-methylfuro[3,2-b]pyridine;3-methylthieno[2,3-b]pyridine;3-methylthieno[3,2-b]pyridine
CID 161901243
6-(furan-2-yl)-3-methyl-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 56462474
N-(2-pyridin-4-ylethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide
CID 97361869

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,2-oxazol-3-ylmethyl)-2-(pyridin-2-ylmethyl)-3-(1,3-thiazol-2-ylmethyl)-1-benzofuran-5-yl]methyl]-1,3-oxazole?
The IUPAC name of 2-[[4-(1,2-oxazol-3-ylmethyl)-2-(pyridin-2-ylmethyl)-3-(1,3-thiazol-2-ylmethyl)-1-benzofuran-5-yl]methyl]-1,3-oxazole (CID 141170647) is 2-[[4-(1,2-oxazol-3-ylmethyl)-2-(pyridin-2-ylmethyl)-3-(1,3-thiazol-2-ylmethyl)-1-benzofuran-5-yl]methyl]-1,3-oxazole.
What is the SMILES notation for 2-[[4-(1,2-oxazol-3-ylmethyl)-2-(pyridin-2-ylmethyl)-3-(1,3-thiazol-2-ylmethyl)-1-benzofuran-5-yl]methyl]-1,3-oxazole?
The canonical SMILES for 2-[[4-(1,2-oxazol-3-ylmethyl)-2-(pyridin-2-ylmethyl)-3-(1,3-thiazol-2-ylmethyl)-1-benzofuran-5-yl]methyl]-1,3-oxazole is c1ccc(Cc2oc3ccc(Cc4ncco4)c(Cc4ccon4)c3c2Cc2nccs2)nc1.
What is the InChIKey of 2-[[4-(1,2-oxazol-3-ylmethyl)-2-(pyridin-2-ylmethyl)-3-(1,3-thiazol-2-ylmethyl)-1-benzofuran-5-yl]methyl]-1,3-oxazole?
The InChIKey is IDHIKTYXBJWFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O3S/c1-2-7-27-18(3-1)15-23-21(16-25-29-9-12-34-25)26-20(14-19-6-10-32-30-19)17(4-5-22(26)33-23)13-24-28-8-11-31-24/h1-12H,13-16H2.
What are the key properties of 2-[[4-(1,2-oxazol-3-ylmethyl)-2-(pyridin-2-ylmethyl)-3-(1,3-thiazol-2-ylmethyl)-1-benzofuran-5-yl]methyl]-1,3-oxazole?
2-[[4-(1,2-oxazol-3-ylmethyl)-2-(pyridin-2-ylmethyl)-3-(1,3-thiazol-2-ylmethyl)-1-benzofuran-5-yl]methyl]-1,3-oxazole has a molecular weight of 468.54 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,2-oxazol-3-ylmethyl)-2-(pyridin-2-ylmethyl)-3-(1,3-thiazol-2-ylmethyl)-1-benzofuran-5-yl]methyl]-1,3-oxazole is sourced from PubChem (CID 141170647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).