N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide

C25H32N4O3S2 — CID 41348295

About N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide

N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 41348295) has the molecular formula C25H32N4O3S2 and a molecular weight of 500.69 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

• Compound Name: N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
• PubChem CID: 41348295
• Molecular Formula: C25H32N4O3S2
• Molecular Weight: 500.69 g/mol
• Exact Mass: 500.19
• IUPAC Name: N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
• SMILES: Cc1cc(C)c2nc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)sc2c1
• InChI: InChI=1S/C25H32N4O3S2/c1-18-16-19(2)23-22(17-18)33-25(26-23)29(15-7-12-27(3)4)24(30)20-8-10-21(11-9-20)34(31,32)28-13-5-6-14-28/h8-11,16-17H,5-7,12-15H2,1-4H3
• InChIKey: IQHOINFPKLXBJD-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 73.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.69
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide?

The IUPAC name of N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide (CID 41348295) is N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide.

What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide?

The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide is Cc1cc(C)c2nc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)sc2c1.

What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide?

The InChIKey is IQHOINFPKLXBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3S2/c1-18-16-19(2)23-22(17-18)33-25(26-23)29(15-7-12-27(3)4)24(30)20-8-10-21(11-9-20)34(31,32)28-13-5-6-14-28/h8-11,16-17H,5-7,12-15H2,1-4H3.

What are the key properties of N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide?

N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 500.69 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 41348295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).