[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate

C19H21N5O6S2 — CID 55463330

About [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate

[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate (PubChem CID 55463330) has the molecular formula C19H21N5O6S2 and a molecular weight of 479.54 g/mol. Its IUPAC name is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
• PubChem CID: 55463330
• Molecular Formula: C19H21N5O6S2
• Molecular Weight: 479.54 g/mol
• Exact Mass: 479.09
• IUPAC Name: [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
• SMILES: Cc1noc(C)c1S(=O)(=O)N1CCCC(C(=O)OCC(=O)Nc2cccc3nsnc23)C1
• InChI: InChI=1S/C19H21N5O6S2/c1-11-18(12(2)30-21-11)32(27,28)24-8-4-5-13(9-24)19(26)29-10-16(25)20-14-6-3-7-15-17(14)23-31-22-15/h3,6-7,13H,4-5,8-10H2,1-2H3,(H,20,25)
• InChIKey: CIILFZJKIVZPDE-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 144.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.54
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate?

The IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate (CID 55463330) is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate.

What is the SMILES notation for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate?

The canonical SMILES for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate is Cc1noc(C)c1S(=O)(=O)N1CCCC(C(=O)OCC(=O)Nc2cccc3nsnc23)C1.

What is the InChIKey of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate?

The InChIKey is CIILFZJKIVZPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O6S2/c1-11-18(12(2)30-21-11)32(27,28)24-8-4-5-13(9-24)19(26)29-10-16(25)20-14-6-3-7-15-17(14)23-31-22-15/h3,6-7,13H,4-5,8-10H2,1-2H3,(H,20,25).

What are the key properties of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate?

[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate has a molecular weight of 479.54 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate is sourced from PubChem (CID 55463330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).