4-(1-benzofuran-2-yl)-2-[1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-4-yl]-1,3-thiazole

C26H26N4OS — CID 166630627

IUPAC4-(1-benzofuran-2-yl)-2-[1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-4-yl]-1,3-thiazole
SMILESCCn1c(CN2CCC(c3nc(-c4cc5ccccc5o4)cs3)CC2)nc2ccccc21
InChIInChI=1S/C26H26N4OS/c1-2-30-22-9-5-4-8-20(22)27-25(30)16-29-13-11-18(12-14-29)26-28-21(17-32-26)24-15-19-7-3-6-10-23(19)31-24/h3-10,15,17-18H,2,11-14,16H2,1H3
InChIKeyMVCZVDSAQYPQRL-UHFFFAOYSA-N
MW442.59 g/mol
LogP6.31
Rot. Bonds5

About 4-(1-benzofuran-2-yl)-2-[1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-4-yl]-1,3-thiazole

4-(1-benzofuran-2-yl)-2-[1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-4-yl]-1,3-thiazole (PubChem CID 166630627) has the molecular formula C26H26N4OS and a molecular weight of 442.59 g/mol. Its IUPAC name is 4-(1-benzofuran-2-yl)-2-[1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-4-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-(1-benzofuran-2-yl)-2-[1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-4-yl]-1,3-thiazole
PubChem CID166630627
Molecular FormulaC26H26N4OS
Molecular Weight442.59 g/mol
Exact Mass442.18
IUPAC Name4-(1-benzofuran-2-yl)-2-[1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-4-yl]-1,3-thiazole
SMILESCCn1c(CN2CCC(c3nc(-c4cc5ccccc5o4)cs3)CC2)nc2ccccc21
InChIInChI=1S/C26H26N4OS/c1-2-30-22-9-5-4-8-20(22)27-25(30)16-29-13-11-18(12-14-29)26-28-21(17-32-26)24-15-19-7-3-6-10-23(19)31-24/h3-10,15,17-18H,2,11-14,16H2,1H3
InChIKeyMVCZVDSAQYPQRL-UHFFFAOYSA-N
XLogP6.31
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.59
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-2-yl)-2-[1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-4-yl]-1,3-thiazole?
The IUPAC name of 4-(1-benzofuran-2-yl)-2-[1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-4-yl]-1,3-thiazole (CID 166630627) is 4-(1-benzofuran-2-yl)-2-[1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-4-yl]-1,3-thiazole.
What is the SMILES notation for 4-(1-benzofuran-2-yl)-2-[1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-4-yl]-1,3-thiazole?
The canonical SMILES for 4-(1-benzofuran-2-yl)-2-[1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-4-yl]-1,3-thiazole is CCn1c(CN2CCC(c3nc(-c4cc5ccccc5o4)cs3)CC2)nc2ccccc21.
What is the InChIKey of 4-(1-benzofuran-2-yl)-2-[1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-4-yl]-1,3-thiazole?
The InChIKey is MVCZVDSAQYPQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4OS/c1-2-30-22-9-5-4-8-20(22)27-25(30)16-29-13-11-18(12-14-29)26-28-21(17-32-26)24-15-19-7-3-6-10-23(19)31-24/h3-10,15,17-18H,2,11-14,16H2,1H3.
What are the key properties of 4-(1-benzofuran-2-yl)-2-[1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-4-yl]-1,3-thiazole?
4-(1-benzofuran-2-yl)-2-[1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-4-yl]-1,3-thiazole has a molecular weight of 442.59 g/mol, XLogP of 6.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-2-yl)-2-[1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-4-yl]-1,3-thiazole is sourced from PubChem (CID 166630627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).