[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone

C28H31N3O3S — CID 3786153

About [4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone

[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone (PubChem CID 3786153) has the molecular formula C28H31N3O3S and a molecular weight of 489.64 g/mol. Its IUPAC name is [4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone.

Molecular Properties

• Compound Name: [4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone
• PubChem CID: 3786153
• Molecular Formula: C28H31N3O3S
• Molecular Weight: 489.64 g/mol
• Exact Mass: 489.21
• IUPAC Name: [4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone
• SMILES: CCN(CC)c1ccc(-c2csc(C3CCN(C(=O)c4cc5cccc(OC)c5o4)CC3)n2)cc1
• InChI: InChI=1S/C28H31N3O3S/c1-4-30(5-2)22-11-9-19(10-12-22)23-18-35-27(29-23)20-13-15-31(16-14-20)28(32)25-17-21-7-6-8-24(33-3)26(21)34-25/h6-12,17-18,20H,4-5,13-16H2,1-3H3
• InChIKey: YRTSCJYMHQHTJE-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 58.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.64
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone?

The IUPAC name of [4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone (CID 3786153) is [4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone.

What is the SMILES notation for [4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone?

The canonical SMILES for [4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone is CCN(CC)c1ccc(-c2csc(C3CCN(C(=O)c4cc5cccc(OC)c5o4)CC3)n2)cc1.

What is the InChIKey of [4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone?

The InChIKey is YRTSCJYMHQHTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3S/c1-4-30(5-2)22-11-9-19(10-12-22)23-18-35-27(29-23)20-13-15-31(16-14-20)28(32)25-17-21-7-6-8-24(33-3)26(21)34-25/h6-12,17-18,20H,4-5,13-16H2,1-3H3.

What are the key properties of [4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone?

[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone has a molecular weight of 489.64 g/mol, XLogP of 6.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 3786153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).