N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-phenylphenyl)acetamide

C29H33N3O3S — CID 43961651

About N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-phenylphenyl)acetamide

N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-phenylphenyl)acetamide (PubChem CID 43961651) has the molecular formula C29H33N3O3S and a molecular weight of 503.67 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-phenylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-phenylphenyl)acetamide
• PubChem CID: 43961651
• Molecular Formula: C29H33N3O3S
• Molecular Weight: 503.67 g/mol
• Exact Mass: 503.22
• IUPAC Name: N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-phenylphenyl)acetamide
• SMILES: CCN(CC)CCN(C(=O)Cc1ccc(-c2ccccc2)cc1)c1nc2c(OC)ccc(OC)c2s1
• InChI: InChI=1S/C29H33N3O3S/c1-5-31(6-2)18-19-32(29-30-27-24(34-3)16-17-25(35-4)28(27)36-29)26(33)20-21-12-14-23(15-13-21)22-10-8-7-9-11-22/h7-17H,5-6,18-20H2,1-4H3
• InChIKey: AANFAIZNADQNJE-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.67
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-phenylphenyl)acetamide?

The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-phenylphenyl)acetamide (CID 43961651) is N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-phenylphenyl)acetamide.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-phenylphenyl)acetamide?

The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-phenylphenyl)acetamide is CCN(CC)CCN(C(=O)Cc1ccc(-c2ccccc2)cc1)c1nc2c(OC)ccc(OC)c2s1.

What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-phenylphenyl)acetamide?

The InChIKey is AANFAIZNADQNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3S/c1-5-31(6-2)18-19-32(29-30-27-24(34-3)16-17-25(35-4)28(27)36-29)26(33)20-21-12-14-23(15-13-21)22-10-8-7-9-11-22/h7-17H,5-6,18-20H2,1-4H3.

What are the key properties of N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-phenylphenyl)acetamide?

N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-phenylphenyl)acetamide has a molecular weight of 503.67 g/mol, XLogP of 5.90, 11 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-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-phenylphenyl)acetamide is sourced from PubChem (CID 43961651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).