2-(4-chlorophenoxy)-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methylpropanamide

C24H30ClN3O2S — CID 43964498

About 2-(4-chlorophenoxy)-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methylpropanamide

2-(4-chlorophenoxy)-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methylpropanamide (PubChem CID 43964498) has the molecular formula C24H30ClN3O2S and a molecular weight of 460.04 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenoxy)-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methylpropanamide
• PubChem CID: 43964498
• Molecular Formula: C24H30ClN3O2S
• Molecular Weight: 460.04 g/mol
• Exact Mass: 459.17
• IUPAC Name: 2-(4-chlorophenoxy)-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methylpropanamide
• SMILES: Cc1ccc2sc(N(CCCN(C)C)C(=O)C(C)(C)Oc3ccc(Cl)cc3)nc2c1C
• InChI: InChI=1S/C24H30ClN3O2S/c1-16-8-13-20-21(17(16)2)26-23(31-20)28(15-7-14-27(5)6)22(29)24(3,4)30-19-11-9-18(25)10-12-19/h8-13H,7,14-15H2,1-6H3
• InChIKey: RXFPARQMADTGEC-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 45.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.04
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methylpropanamide?

The IUPAC name of 2-(4-chlorophenoxy)-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methylpropanamide (CID 43964498) is 2-(4-chlorophenoxy)-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methylpropanamide.

What is the SMILES notation for 2-(4-chlorophenoxy)-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methylpropanamide?

The canonical SMILES for 2-(4-chlorophenoxy)-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methylpropanamide is Cc1ccc2sc(N(CCCN(C)C)C(=O)C(C)(C)Oc3ccc(Cl)cc3)nc2c1C.

What is the InChIKey of 2-(4-chlorophenoxy)-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methylpropanamide?

The InChIKey is RXFPARQMADTGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O2S/c1-16-8-13-20-21(17(16)2)26-23(31-20)28(15-7-14-27(5)6)22(29)24(3,4)30-19-11-9-18(25)10-12-19/h8-13H,7,14-15H2,1-6H3.

What are the key properties of 2-(4-chlorophenoxy)-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methylpropanamide?

2-(4-chlorophenoxy)-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methylpropanamide has a molecular weight of 460.04 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenoxy)-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methylpropanamide is sourced from PubChem (CID 43964498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).