2-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-4-(6-fluoro-1-benzofuran-2-yl)-1,3-thiazole

C24H21FN4OS — CID 166626453

IUPAC2-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-4-(6-fluoro-1-benzofuran-2-yl)-1,3-thiazole
SMILESFc1ccc2cc(-c3csc(C4CCN(Cc5nc6ccccc6[nH]5)CC4)n3)oc2c1
InChIInChI=1S/C24H21FN4OS/c25-17-6-5-16-11-22(30-21(16)12-17)20-14-31-24(28-20)15-7-9-29(10-8-15)13-23-26-18-3-1-2-4-19(18)27-23/h1-6,11-12,14-15H,7-10,13H2,(H,26,27)
InChIKeyHGCCHGICFGKZBR-UHFFFAOYSA-N
MW432.52 g/mol
LogP5.95
Rot. Bonds4

About 2-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-4-(6-fluoro-1-benzofuran-2-yl)-1,3-thiazole

2-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-4-(6-fluoro-1-benzofuran-2-yl)-1,3-thiazole (PubChem CID 166626453) has the molecular formula C24H21FN4OS and a molecular weight of 432.52 g/mol. Its IUPAC name is 2-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-4-(6-fluoro-1-benzofuran-2-yl)-1,3-thiazole.

Molecular Properties

Compound Name2-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-4-(6-fluoro-1-benzofuran-2-yl)-1,3-thiazole
PubChem CID166626453
Molecular FormulaC24H21FN4OS
Molecular Weight432.52 g/mol
Exact Mass432.14
IUPAC Name2-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-4-(6-fluoro-1-benzofuran-2-yl)-1,3-thiazole
SMILESFc1ccc2cc(-c3csc(C4CCN(Cc5nc6ccccc6[nH]5)CC4)n3)oc2c1
InChIInChI=1S/C24H21FN4OS/c25-17-6-5-16-11-22(30-21(16)12-17)20-14-31-24(28-20)15-7-9-29(10-8-15)13-23-26-18-3-1-2-4-19(18)27-23/h1-6,11-12,14-15H,7-10,13H2,(H,26,27)
InChIKeyHGCCHGICFGKZBR-UHFFFAOYSA-N
XLogP5.95
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-4-(6-fluoro-1-benzofuran-2-yl)-1,3-thiazole?
The IUPAC name of 2-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-4-(6-fluoro-1-benzofuran-2-yl)-1,3-thiazole (CID 166626453) is 2-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-4-(6-fluoro-1-benzofuran-2-yl)-1,3-thiazole.
What is the SMILES notation for 2-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-4-(6-fluoro-1-benzofuran-2-yl)-1,3-thiazole?
The canonical SMILES for 2-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-4-(6-fluoro-1-benzofuran-2-yl)-1,3-thiazole is Fc1ccc2cc(-c3csc(C4CCN(Cc5nc6ccccc6[nH]5)CC4)n3)oc2c1.
What is the InChIKey of 2-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-4-(6-fluoro-1-benzofuran-2-yl)-1,3-thiazole?
The InChIKey is HGCCHGICFGKZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4OS/c25-17-6-5-16-11-22(30-21(16)12-17)20-14-31-24(28-20)15-7-9-29(10-8-15)13-23-26-18-3-1-2-4-19(18)27-23/h1-6,11-12,14-15H,7-10,13H2,(H,26,27).
What are the key properties of 2-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-4-(6-fluoro-1-benzofuran-2-yl)-1,3-thiazole?
2-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-4-(6-fluoro-1-benzofuran-2-yl)-1,3-thiazole has a molecular weight of 432.52 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-4-(6-fluoro-1-benzofuran-2-yl)-1,3-thiazole is sourced from PubChem (CID 166626453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).