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

C24H22N4OS — CID 166635508

IUPAC2-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-4-(1-benzofuran-2-yl)-1,3-thiazole
SMILESc1ccc2oc(-c3csc(C4CCN(Cc5nc6ccccc6[nH]5)CC4)n3)cc2c1
InChIInChI=1S/C24H22N4OS/c1-4-8-21-17(5-1)13-22(29-21)20-15-30-24(27-20)16-9-11-28(12-10-16)14-23-25-18-6-2-3-7-19(18)26-23/h1-8,13,15-16H,9-12,14H2,(H,25,26)
InChIKeySUGVSCHKRRAQQN-UHFFFAOYSA-N
MW414.53 g/mol
LogP5.81
Rot. Bonds4

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

2-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-4-(1-benzofuran-2-yl)-1,3-thiazole (PubChem CID 166635508) has the molecular formula C24H22N4OS and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-4-(1-benzofuran-2-yl)-1,3-thiazole.

Molecular Properties

Compound Name2-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-4-(1-benzofuran-2-yl)-1,3-thiazole
PubChem CID166635508
Molecular FormulaC24H22N4OS
Molecular Weight414.53 g/mol
Exact Mass414.15
IUPAC Name2-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-4-(1-benzofuran-2-yl)-1,3-thiazole
SMILESc1ccc2oc(-c3csc(C4CCN(Cc5nc6ccccc6[nH]5)CC4)n3)cc2c1
InChIInChI=1S/C24H22N4OS/c1-4-8-21-17(5-1)13-22(29-21)20-15-30-24(27-20)16-9-11-28(12-10-16)14-23-25-18-6-2-3-7-19(18)26-23/h1-8,13,15-16H,9-12,14H2,(H,25,26)
InChIKeySUGVSCHKRRAQQN-UHFFFAOYSA-N
XLogP5.81
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 55.81
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-(1-benzofuran-2-yl)-1,3-thiazole?
The IUPAC name of 2-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-4-(1-benzofuran-2-yl)-1,3-thiazole (CID 166635508) is 2-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-4-(1-benzofuran-2-yl)-1,3-thiazole.
What is the SMILES notation for 2-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-4-(1-benzofuran-2-yl)-1,3-thiazole?
The canonical SMILES for 2-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-4-(1-benzofuran-2-yl)-1,3-thiazole is c1ccc2oc(-c3csc(C4CCN(Cc5nc6ccccc6[nH]5)CC4)n3)cc2c1.
What is the InChIKey of 2-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-4-(1-benzofuran-2-yl)-1,3-thiazole?
The InChIKey is SUGVSCHKRRAQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4OS/c1-4-8-21-17(5-1)13-22(29-21)20-15-30-24(27-20)16-9-11-28(12-10-16)14-23-25-18-6-2-3-7-19(18)26-23/h1-8,13,15-16H,9-12,14H2,(H,25,26).
What are the key properties of 2-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-4-(1-benzofuran-2-yl)-1,3-thiazole?
2-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-4-(1-benzofuran-2-yl)-1,3-thiazole has a molecular weight of 414.53 g/mol, XLogP of 5.81, 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-(1-benzofuran-2-yl)-1,3-thiazole is sourced from PubChem (CID 166635508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).