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

C24H21N3OS2 — CID 166635559

IUPAC2-[[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]-1,3-benzothiazole
SMILESc1ccc2oc(-c3csc(C4CCN(Cc5nc6ccccc6s5)CC4)n3)cc2c1
InChIInChI=1S/C24H21N3OS2/c1-3-7-20-17(5-1)13-21(28-20)19-15-29-24(26-19)16-9-11-27(12-10-16)14-23-25-18-6-2-4-8-22(18)30-23/h1-8,13,15-16H,9-12,14H2
InChIKeyGOLNARYZXVPQHI-UHFFFAOYSA-N
MW431.59 g/mol
LogP6.55
Rot. Bonds4

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

2-[[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]-1,3-benzothiazole (PubChem CID 166635559) has the molecular formula C24H21N3OS2 and a molecular weight of 431.59 g/mol. Its IUPAC name is 2-[[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]-1,3-benzothiazole
PubChem CID166635559
Molecular FormulaC24H21N3OS2
Molecular Weight431.59 g/mol
Exact Mass431.11
IUPAC Name2-[[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]-1,3-benzothiazole
SMILESc1ccc2oc(-c3csc(C4CCN(Cc5nc6ccccc6s5)CC4)n3)cc2c1
InChIInChI=1S/C24H21N3OS2/c1-3-7-20-17(5-1)13-21(28-20)19-15-29-24(26-19)16-9-11-27(12-10-16)14-23-25-18-6-2-4-8-22(18)30-23/h1-8,13,15-16H,9-12,14H2
InChIKeyGOLNARYZXVPQHI-UHFFFAOYSA-N
XLogP6.55
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.59
LogP ≤ 56.55
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-benzothiazole?
The IUPAC name of 2-[[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]-1,3-benzothiazole (CID 166635559) is 2-[[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]-1,3-benzothiazole is c1ccc2oc(-c3csc(C4CCN(Cc5nc6ccccc6s5)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-benzothiazole?
The InChIKey is GOLNARYZXVPQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3OS2/c1-3-7-20-17(5-1)13-21(28-20)19-15-29-24(26-19)16-9-11-27(12-10-16)14-23-25-18-6-2-4-8-22(18)30-23/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-benzothiazole?
2-[[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]-1,3-benzothiazole has a molecular weight of 431.59 g/mol, XLogP of 6.55, 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-benzothiazole is sourced from PubChem (CID 166635559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).