N-(1-benzylpiperidin-4-yl)-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide

C25H32N4O3S2 — CID 20868809

About N-(1-benzylpiperidin-4-yl)-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide

N-(1-benzylpiperidin-4-yl)-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide (PubChem CID 20868809) has the molecular formula C25H32N4O3S2 and a molecular weight of 500.69 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide.

Molecular Properties

• Compound Name: N-(1-benzylpiperidin-4-yl)-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide
• PubChem CID: 20868809
• Molecular Formula: C25H32N4O3S2
• Molecular Weight: 500.69 g/mol
• Exact Mass: 500.19
• IUPAC Name: N-(1-benzylpiperidin-4-yl)-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide
• SMILES: Cc1nc2ccc(S(=O)(=O)NC(C(=O)NC3CCN(Cc4ccccc4)CC3)C(C)C)cc2s1
• InChI: InChI=1S/C25H32N4O3S2/c1-17(2)24(28-34(31,32)21-9-10-22-23(15-21)33-18(3)26-22)25(30)27-20-11-13-29(14-12-20)16-19-7-5-4-6-8-19/h4-10,15,17,20,24,28H,11-14,16H2,1-3H3,(H,27,30)
• InChIKey: WIEQGUJGVOOPCI-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• 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	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide?

The IUPAC name of N-(1-benzylpiperidin-4-yl)-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide (CID 20868809) is N-(1-benzylpiperidin-4-yl)-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide.

What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide?

The canonical SMILES for N-(1-benzylpiperidin-4-yl)-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide is Cc1nc2ccc(S(=O)(=O)NC(C(=O)NC3CCN(Cc4ccccc4)CC3)C(C)C)cc2s1.

What is the InChIKey of N-(1-benzylpiperidin-4-yl)-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide?

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

What are the key properties of N-(1-benzylpiperidin-4-yl)-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide?

N-(1-benzylpiperidin-4-yl)-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide has a molecular weight of 500.69 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-benzylpiperidin-4-yl)-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide is sourced from PubChem (CID 20868809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).