N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-7-methoxy-1-benzofuran-2-carboxamide

C25H29N3O3S — CID 40887996

About N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-7-methoxy-1-benzofuran-2-carboxamide

N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-7-methoxy-1-benzofuran-2-carboxamide (PubChem CID 40887996) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-7-methoxy-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-7-methoxy-1-benzofuran-2-carboxamide
• PubChem CID: 40887996
• Molecular Formula: C25H29N3O3S
• Molecular Weight: 451.59 g/mol
• Exact Mass: 451.19
• IUPAC Name: N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-7-methoxy-1-benzofuran-2-carboxamide
• SMILES: CCN(CC)CCN(C(=O)c1cc2cccc(OC)c2o1)c1nc2cc(C)cc(C)c2s1
• InChI: InChI=1S/C25H29N3O3S/c1-6-27(7-2)11-12-28(25-26-19-14-16(3)13-17(4)23(19)32-25)24(29)21-15-18-9-8-10-20(30-5)22(18)31-21/h8-10,13-15H,6-7,11-12H2,1-5H3
• InChIKey: ONLMOPAKPBEHRT-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 58.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.59
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-7-methoxy-1-benzofuran-2-carboxamide?

The IUPAC name of N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-7-methoxy-1-benzofuran-2-carboxamide (CID 40887996) is N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-7-methoxy-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-7-methoxy-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-7-methoxy-1-benzofuran-2-carboxamide is CCN(CC)CCN(C(=O)c1cc2cccc(OC)c2o1)c1nc2cc(C)cc(C)c2s1.

What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-7-methoxy-1-benzofuran-2-carboxamide?

The InChIKey is ONLMOPAKPBEHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-6-27(7-2)11-12-28(25-26-19-14-16(3)13-17(4)23(19)32-25)24(29)21-15-18-9-8-10-20(30-5)22(18)31-21/h8-10,13-15H,6-7,11-12H2,1-5H3.

What are the key properties of N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-7-methoxy-1-benzofuran-2-carboxamide?

N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-7-methoxy-1-benzofuran-2-carboxamide has a molecular weight of 451.59 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-7-methoxy-1-benzofuran-2-carboxamide is sourced from PubChem (CID 40887996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).