3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]propanamide;hydrochloride

C22H33Cl2N3O7S2 — CID 86639507

About 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]propanamide;hydrochloride

3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]propanamide;hydrochloride (PubChem CID 86639507) has the molecular formula C22H33Cl2N3O7S2 and a molecular weight of 586.56 g/mol. Its IUPAC name is 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]propanamide;hydrochloride.

Molecular Properties

• Compound Name: 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]propanamide;hydrochloride
• PubChem CID: 86639507
• Molecular Formula: C22H33Cl2N3O7S2
• Molecular Weight: 586.56 g/mol
• Exact Mass: 585.11
• IUPAC Name: 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]propanamide;hydrochloride
• SMILES: Cc1nc(NC(=O)CCOCCOCCOCCOCCN)sc1-c1ccc(Cl)c(S(C)(=O)=O)c1.Cl
• InChI: InChI=1S/C22H32ClN3O7S2.ClH/c1-16-21(17-3-4-18(23)19(15-17)35(2,28)29)34-22(25-16)26-20(27)5-7-30-9-11-32-13-14-33-12-10-31-8-6-24;/h3-4,15H,5-14,24H2,1-2H3,(H,25,26,27);1H
• InChIKey: BMGHSSBBYZQWRP-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 139.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.56
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]propanamide;hydrochloride?

The IUPAC name of 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]propanamide;hydrochloride (CID 86639507) is 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]propanamide;hydrochloride.

What is the SMILES notation for 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]propanamide;hydrochloride?

The canonical SMILES for 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]propanamide;hydrochloride is Cc1nc(NC(=O)CCOCCOCCOCCOCCN)sc1-c1ccc(Cl)c(S(C)(=O)=O)c1.Cl.

What is the InChIKey of 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]propanamide;hydrochloride?

The InChIKey is BMGHSSBBYZQWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClN3O7S2.ClH/c1-16-21(17-3-4-18(23)19(15-17)35(2,28)29)34-22(25-16)26-20(27)5-7-30-9-11-32-13-14-33-12-10-31-8-6-24;/h3-4,15H,5-14,24H2,1-2H3,(H,25,26,27);1H.

What are the key properties of 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]propanamide;hydrochloride?

3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]propanamide;hydrochloride has a molecular weight of 586.56 g/mol, XLogP of 2.95, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]propanamide;hydrochloride is sourced from PubChem (CID 86639507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).