N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide

C25H32N4O5S2 — CID 43964334

About N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 43964334) has the molecular formula C25H32N4O5S2 and a molecular weight of 532.69 g/mol. Its IUPAC name is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

• Compound Name: N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide
• PubChem CID: 43964334
• Molecular Formula: C25H32N4O5S2
• Molecular Weight: 532.69 g/mol
• Exact Mass: 532.18
• IUPAC Name: N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide
• SMILES: COc1ccc(OC)c2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nc12
• InChI: InChI=1S/C25H32N4O5S2/c1-27(2)14-7-17-29(25-26-22-20(33-3)12-13-21(34-4)23(22)35-25)24(30)18-8-10-19(11-9-18)36(31,32)28-15-5-6-16-28/h8-13H,5-7,14-17H2,1-4H3
• InChIKey: ZYABOGYCOFQXKJ-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 92.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.69
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide?

The IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide (CID 43964334) is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide.

What is the SMILES notation for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide?

The canonical SMILES for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide is COc1ccc(OC)c2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nc12.

What is the InChIKey of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide?

The InChIKey is ZYABOGYCOFQXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O5S2/c1-27(2)14-7-17-29(25-26-22-20(33-3)12-13-21(34-4)23(22)35-25)24(30)18-8-10-19(11-9-18)36(31,32)28-15-5-6-16-28/h8-13H,5-7,14-17H2,1-4H3.

What are the key properties of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide?

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 532.69 g/mol, XLogP of 3.70, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 43964334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).