2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-N-(3-fluorophenyl)-2-methylpropanamide

C26H26FN3O2S — CID 166636344

IUPAC2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-N-(3-fluorophenyl)-2-methylpropanamide
SMILESCC(C)(C(=O)Nc1cccc(F)c1)N1CCC(c2nc(-c3cc4ccccc4o3)cs2)CC1
InChIInChI=1S/C26H26FN3O2S/c1-26(2,25(31)28-20-8-5-7-19(27)15-20)30-12-10-17(11-13-30)24-29-21(16-33-24)23-14-18-6-3-4-9-22(18)32-23/h3-9,14-17H,10-13H2,1-2H3,(H,28,31)
InChIKeyHCWJBNSAHCVPQL-UHFFFAOYSA-N
MW463.58 g/mol
LogP6.29
Rot. Bonds5

About 2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-N-(3-fluorophenyl)-2-methylpropanamide

2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-N-(3-fluorophenyl)-2-methylpropanamide (PubChem CID 166636344) has the molecular formula C26H26FN3O2S and a molecular weight of 463.58 g/mol. Its IUPAC name is 2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-N-(3-fluorophenyl)-2-methylpropanamide.

Molecular Properties

Compound Name2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-N-(3-fluorophenyl)-2-methylpropanamide
PubChem CID166636344
Molecular FormulaC26H26FN3O2S
Molecular Weight463.58 g/mol
Exact Mass463.17
IUPAC Name2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-N-(3-fluorophenyl)-2-methylpropanamide
SMILESCC(C)(C(=O)Nc1cccc(F)c1)N1CCC(c2nc(-c3cc4ccccc4o3)cs2)CC1
InChIInChI=1S/C26H26FN3O2S/c1-26(2,25(31)28-20-8-5-7-19(27)15-20)30-12-10-17(11-13-30)24-29-21(16-33-24)23-14-18-6-3-4-9-22(18)32-23/h3-9,14-17H,10-13H2,1-2H3,(H,28,31)
InChIKeyHCWJBNSAHCVPQL-UHFFFAOYSA-N
XLogP6.29
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]-N-(3-fluorophenyl)-2-methylpropanamide?
The IUPAC name of 2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-N-(3-fluorophenyl)-2-methylpropanamide (CID 166636344) is 2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-N-(3-fluorophenyl)-2-methylpropanamide.
What is the SMILES notation for 2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-N-(3-fluorophenyl)-2-methylpropanamide?
The canonical SMILES for 2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-N-(3-fluorophenyl)-2-methylpropanamide is CC(C)(C(=O)Nc1cccc(F)c1)N1CCC(c2nc(-c3cc4ccccc4o3)cs2)CC1.
What is the InChIKey of 2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-N-(3-fluorophenyl)-2-methylpropanamide?
The InChIKey is HCWJBNSAHCVPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O2S/c1-26(2,25(31)28-20-8-5-7-19(27)15-20)30-12-10-17(11-13-30)24-29-21(16-33-24)23-14-18-6-3-4-9-22(18)32-23/h3-9,14-17H,10-13H2,1-2H3,(H,28,31).
What are the key properties of 2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-N-(3-fluorophenyl)-2-methylpropanamide?
2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-N-(3-fluorophenyl)-2-methylpropanamide has a molecular weight of 463.58 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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]-N-(3-fluorophenyl)-2-methylpropanamide is sourced from PubChem (CID 166636344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).