N-[2-(dimethylamino)ethyl]-3,4-diethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide

C24H31N3O4S — CID 43961088

About N-[2-(dimethylamino)ethyl]-3,4-diethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide

N-[2-(dimethylamino)ethyl]-3,4-diethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide (PubChem CID 43961088) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3,4-diethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-3,4-diethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 43961088
• Molecular Formula: C24H31N3O4S
• Molecular Weight: 457.60 g/mol
• Exact Mass: 457.20
• IUPAC Name: N-[2-(dimethylamino)ethyl]-3,4-diethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
• SMILES: CCOc1ccc2nc(N(CCN(C)C)C(=O)c3ccc(OCC)c(OCC)c3)sc2c1
• InChI: InChI=1S/C24H31N3O4S/c1-6-29-18-10-11-19-22(16-18)32-24(25-19)27(14-13-26(4)5)23(28)17-9-12-20(30-7-2)21(15-17)31-8-3/h9-12,15-16H,6-8,13-14H2,1-5H3
• InChIKey: OLCHFTPVXRBUFJ-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 64.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.60
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3,4-diethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of N-[2-(dimethylamino)ethyl]-3,4-diethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide (CID 43961088) is N-[2-(dimethylamino)ethyl]-3,4-diethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3,4-diethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-3,4-diethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide is CCOc1ccc2nc(N(CCN(C)C)C(=O)c3ccc(OCC)c(OCC)c3)sc2c1.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-3,4-diethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide?

The InChIKey is OLCHFTPVXRBUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4S/c1-6-29-18-10-11-19-22(16-18)32-24(25-19)27(14-13-26(4)5)23(28)17-9-12-20(30-7-2)21(15-17)31-8-3/h9-12,15-16H,6-8,13-14H2,1-5H3.

What are the key properties of N-[2-(dimethylamino)ethyl]-3,4-diethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide?

N-[2-(dimethylamino)ethyl]-3,4-diethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 457.60 g/mol, XLogP of 4.70, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-3,4-diethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 43961088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).