N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-propan-2-ylphenoxy)acetamide

C25H32ClN3O3S — CID 43960777

About N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-propan-2-ylphenoxy)acetamide

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-propan-2-ylphenoxy)acetamide (PubChem CID 43960777) has the molecular formula C25H32ClN3O3S and a molecular weight of 490.07 g/mol. Its IUPAC name is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-propan-2-ylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-propan-2-ylphenoxy)acetamide
• PubChem CID: 43960777
• Molecular Formula: C25H32ClN3O3S
• Molecular Weight: 490.07 g/mol
• Exact Mass: 489.19
• IUPAC Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-propan-2-ylphenoxy)acetamide
• SMILES: CCN(CC)CCN(C(=O)COc1ccc(C(C)C)cc1)c1nc2c(OC)ccc(Cl)c2s1
• InChI: InChI=1S/C25H32ClN3O3S/c1-6-28(7-2)14-15-29(22(30)16-32-19-10-8-18(9-11-19)17(3)4)25-27-23-21(31-5)13-12-20(26)24(23)33-25/h8-13,17H,6-7,14-16H2,1-5H3
• InChIKey: JZRNYDAGGLMRQB-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.07
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-propan-2-ylphenoxy)acetamide (CID 43960777) is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-propan-2-ylphenoxy)acetamide.

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

The canonical SMILES for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-propan-2-ylphenoxy)acetamide is CCN(CC)CCN(C(=O)COc1ccc(C(C)C)cc1)c1nc2c(OC)ccc(Cl)c2s1.

What is the InChIKey of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-propan-2-ylphenoxy)acetamide?

The InChIKey is JZRNYDAGGLMRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O3S/c1-6-28(7-2)14-15-29(22(30)16-32-19-10-8-18(9-11-19)17(3)4)25-27-23-21(31-5)13-12-20(26)24(23)33-25/h8-13,17H,6-7,14-16H2,1-5H3.

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

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-propan-2-ylphenoxy)acetamide has a molecular weight of 490.07 g/mol, XLogP of 5.84, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-propan-2-ylphenoxy)acetamide is sourced from PubChem (CID 43960777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).