2-[[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]-1,3-benzoxazole

C24H21N3O2S — CID 166629501

IUPAC2-[[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3csc(C4CCN(Cc5nc6ccccc6o5)CC4)n3)cc2c1
InChIInChI=1S/C24H21N3O2S/c1-3-7-20-17(5-1)13-22(28-20)19-15-30-24(26-19)16-9-11-27(12-10-16)14-23-25-18-6-2-4-8-21(18)29-23/h1-8,13,15-16H,9-12,14H2
InChIKeyZHKWNAWWDNBHOK-UHFFFAOYSA-N
MW415.52 g/mol
LogP6.08
Rot. Bonds4

About 2-[[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]-1,3-benzoxazole

2-[[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]-1,3-benzoxazole (PubChem CID 166629501) has the molecular formula C24H21N3O2S and a molecular weight of 415.52 g/mol. Its IUPAC name is 2-[[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]-1,3-benzoxazole
PubChem CID166629501
Molecular FormulaC24H21N3O2S
Molecular Weight415.52 g/mol
Exact Mass415.14
IUPAC Name2-[[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3csc(C4CCN(Cc5nc6ccccc6o5)CC4)n3)cc2c1
InChIInChI=1S/C24H21N3O2S/c1-3-7-20-17(5-1)13-22(28-20)19-15-30-24(26-19)16-9-11-27(12-10-16)14-23-25-18-6-2-4-8-21(18)29-23/h1-8,13,15-16H,9-12,14H2
InChIKeyZHKWNAWWDNBHOK-UHFFFAOYSA-N
XLogP6.08
TPSA55.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.52
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]-1,3-benzoxazole?
The IUPAC name of 2-[[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]-1,3-benzoxazole (CID 166629501) is 2-[[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]-1,3-benzoxazole?
The canonical SMILES for 2-[[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]-1,3-benzoxazole is c1ccc2oc(-c3csc(C4CCN(Cc5nc6ccccc6o5)CC4)n3)cc2c1.
What is the InChIKey of 2-[[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]-1,3-benzoxazole?
The InChIKey is ZHKWNAWWDNBHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2S/c1-3-7-20-17(5-1)13-22(28-20)19-15-30-24(26-19)16-9-11-27(12-10-16)14-23-25-18-6-2-4-8-21(18)29-23/h1-8,13,15-16H,9-12,14H2.
What are the key properties of 2-[[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]-1,3-benzoxazole?
2-[[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]-1,3-benzoxazole has a molecular weight of 415.52 g/mol, XLogP of 6.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]-1,3-benzoxazole is sourced from PubChem (CID 166629501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).