2-[2-(2-methylphenyl)ethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide

C30H32N4O6S — CID 3192413

About 2-[2-(2-methylphenyl)ethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide

2-[2-(2-methylphenyl)ethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide (PubChem CID 3192413) has the molecular formula C30H32N4O6S and a molecular weight of 576.68 g/mol. Its IUPAC name is 2-[2-(2-methylphenyl)ethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide.

Molecular Properties

• Compound Name: 2-[2-(2-methylphenyl)ethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide
• PubChem CID: 3192413
• Molecular Formula: C30H32N4O6S
• Molecular Weight: 576.68 g/mol
• Exact Mass: 576.20
• IUPAC Name: 2-[2-(2-methylphenyl)ethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide
• SMILES: Cc1ccccc1CCN(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)C(C(=O)NCC1CCCO1)c1ccncc1
• InChI: InChI=1S/C30H32N4O6S/c1-21-7-2-3-8-22(21)14-17-33(27(35)20-34-30(37)25-10-4-5-11-26(25)41(34,38)39)28(23-12-15-31-16-13-23)29(36)32-19-24-9-6-18-40-24/h2-5,7-8,10-13,15-16,24,28H,6,9,14,17-20H2,1H3,(H,32,36)
• InChIKey: JIVNFXQYTYXBKT-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 125.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.68
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylphenyl)ethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide?

The IUPAC name of 2-[2-(2-methylphenyl)ethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide (CID 3192413) is 2-[2-(2-methylphenyl)ethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide.

What is the SMILES notation for 2-[2-(2-methylphenyl)ethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide?

The canonical SMILES for 2-[2-(2-methylphenyl)ethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide is Cc1ccccc1CCN(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)C(C(=O)NCC1CCCO1)c1ccncc1.

What is the InChIKey of 2-[2-(2-methylphenyl)ethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide?

The InChIKey is JIVNFXQYTYXBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O6S/c1-21-7-2-3-8-22(21)14-17-33(27(35)20-34-30(37)25-10-4-5-11-26(25)41(34,38)39)28(23-12-15-31-16-13-23)29(36)32-19-24-9-6-18-40-24/h2-5,7-8,10-13,15-16,24,28H,6,9,14,17-20H2,1H3,(H,32,36).

What are the key properties of 2-[2-(2-methylphenyl)ethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide?

2-[2-(2-methylphenyl)ethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide has a molecular weight of 576.68 g/mol, XLogP of 2.64, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-methylphenyl)ethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide is sourced from PubChem (CID 3192413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).