N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide

C27H28N4O3S2 — CID 16831124

About N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 16831124) has the molecular formula C27H28N4O3S2 and a molecular weight of 520.68 g/mol. Its IUPAC name is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 16831124
• Molecular Formula: C27H28N4O3S2
• Molecular Weight: 520.68 g/mol
• Exact Mass: 520.16
• IUPAC Name: N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide
• SMILES: Cc1cc(C)c2nc(N(Cc3ccccn3)C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)sc2c1
• InChI: InChI=1S/C27H28N4O3S2/c1-19-16-20(2)25-24(17-19)35-27(29-25)31(18-22-8-4-5-13-28-22)26(32)21-9-11-23(12-10-21)36(33,34)30-14-6-3-7-15-30/h4-5,8-13,16-17H,3,6-7,14-15,18H2,1-2H3
• InChIKey: CMJOONZRVARTNU-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 83.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.68
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide?

The IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide (CID 16831124) is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide.

What is the SMILES notation for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide?

The canonical SMILES for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide is Cc1cc(C)c2nc(N(Cc3ccccn3)C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)sc2c1.

What is the InChIKey of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide?

The InChIKey is CMJOONZRVARTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S2/c1-19-16-20(2)25-24(17-19)35-27(29-25)31(18-22-8-4-5-13-28-22)26(32)21-9-11-23(12-10-21)36(33,34)30-14-6-3-7-15-30/h4-5,8-13,16-17H,3,6-7,14-15,18H2,1-2H3.

What are the key properties of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide?

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 520.68 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 16831124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).