N-[2-(dimethylamino)ethyl]-3-methoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide

C21H25N3O3S — CID 7510985

About N-[2-(dimethylamino)ethyl]-3-methoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide

N-[2-(dimethylamino)ethyl]-3-methoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 7510985) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-methoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-3-methoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 7510985
• Molecular Formula: C21H25N3O3S
• Molecular Weight: 399.52 g/mol
• Exact Mass: 399.16
• IUPAC Name: N-[2-(dimethylamino)ethyl]-3-methoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
• SMILES: COc1cccc(C(=O)N(CCN(C)C)c2nc3c(OC)ccc(C)c3s2)c1
• InChI: InChI=1S/C21H25N3O3S/c1-14-9-10-17(27-5)18-19(14)28-21(22-18)24(12-11-23(2)3)20(25)15-7-6-8-16(13-15)26-4/h6-10,13H,11-12H2,1-5H3
• InChIKey: CYNDJLHISNXYHG-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.52
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-methoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of N-[2-(dimethylamino)ethyl]-3-methoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide (CID 7510985) is N-[2-(dimethylamino)ethyl]-3-methoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-methoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-methoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide is COc1cccc(C(=O)N(CCN(C)C)c2nc3c(OC)ccc(C)c3s2)c1.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-methoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide?

The InChIKey is CYNDJLHISNXYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-14-9-10-17(27-5)18-19(14)28-21(22-18)24(12-11-23(2)3)20(25)15-7-6-8-16(13-15)26-4/h6-10,13H,11-12H2,1-5H3.

What are the key properties of N-[2-(dimethylamino)ethyl]-3-methoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide?

N-[2-(dimethylamino)ethyl]-3-methoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 399.52 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-3-methoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 7510985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).