N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide

C25H32N4O3S2 — CID 43985919

About N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide

N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 43985919) has the molecular formula C25H32N4O3S2 and a molecular weight of 500.69 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
• PubChem CID: 43985919
• Molecular Formula: C25H32N4O3S2
• Molecular Weight: 500.69 g/mol
• Exact Mass: 500.19
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
• SMILES: CC1CCCN(S(=O)(=O)c2ccc(C(=O)N(CCCN(C)C)c3nc4ccccc4s3)cc2)C1
• InChI: InChI=1S/C25H32N4O3S2/c1-19-8-6-16-28(18-19)34(31,32)21-13-11-20(12-14-21)24(30)29(17-7-15-27(2)3)25-26-22-9-4-5-10-23(22)33-25/h4-5,9-14,19H,6-8,15-18H2,1-3H3
• InChIKey: BGHZLZZQZYDCAQ-UHFFFAOYSA-N
• XLogP: 4.32
• 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	4.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?

The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide (CID 43985919) is N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide.

What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide is CC1CCCN(S(=O)(=O)c2ccc(C(=O)N(CCCN(C)C)c3nc4ccccc4s3)cc2)C1.

What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?

The InChIKey is BGHZLZZQZYDCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3S2/c1-19-8-6-16-28(18-19)34(31,32)21-13-11-20(12-14-21)24(30)29(17-7-15-27(2)3)25-26-22-9-4-5-10-23(22)33-25/h4-5,9-14,19H,6-8,15-18H2,1-3H3.

What are the key properties of N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?

N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 500.69 g/mol, XLogP of 4.32, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 43985919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).