N-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)sulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride

C22H28ClN3O3S3 — CID 44947700

About N-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)sulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride

N-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)sulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride (PubChem CID 44947700) has the molecular formula C22H28ClN3O3S3 and a molecular weight of 514.14 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)sulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)sulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride
• PubChem CID: 44947700
• Molecular Formula: C22H28ClN3O3S3
• Molecular Weight: 514.14 g/mol
• Exact Mass: 513.10
• IUPAC Name: N-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)sulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride
• SMILES: Cc1ccc(SCCC(=O)N(CCN(C)C)c2nc3ccc(S(C)(=O)=O)cc3s2)cc1.Cl
• InChI: InChI=1S/C22H27N3O3S3.ClH/c1-16-5-7-17(8-6-16)29-14-11-21(26)25(13-12-24(2)3)22-23-19-10-9-18(31(4,27)28)15-20(19)30-22;/h5-10,15H,11-14H2,1-4H3;1H
• InChIKey: OXCXKAVKIJOXBP-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 70.58 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.14
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)sulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride?

The IUPAC name of N-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)sulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride (CID 44947700) is N-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)sulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)sulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)sulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride is Cc1ccc(SCCC(=O)N(CCN(C)C)c2nc3ccc(S(C)(=O)=O)cc3s2)cc1.Cl.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)sulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride?

The InChIKey is OXCXKAVKIJOXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S3.ClH/c1-16-5-7-17(8-6-16)29-14-11-21(26)25(13-12-24(2)3)22-23-19-10-9-18(31(4,27)28)15-20(19)30-22;/h5-10,15H,11-14H2,1-4H3;1H.

What are the key properties of N-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)sulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride?

N-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)sulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride has a molecular weight of 514.14 g/mol, XLogP of 4.51, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)sulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride is sourced from PubChem (CID 44947700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).