4-(4-methylphenyl)sulfanyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride

C25H32ClN3O4S3 — CID 44947157

About 4-(4-methylphenyl)sulfanyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride

4-(4-methylphenyl)sulfanyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride (PubChem CID 44947157) has the molecular formula C25H32ClN3O4S3 and a molecular weight of 570.20 g/mol. Its IUPAC name is 4-(4-methylphenyl)sulfanyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride.

Molecular Properties

• Compound Name: 4-(4-methylphenyl)sulfanyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride
• PubChem CID: 44947157
• Molecular Formula: C25H32ClN3O4S3
• Molecular Weight: 570.20 g/mol
• Exact Mass: 569.12
• IUPAC Name: 4-(4-methylphenyl)sulfanyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride
• SMILES: Cc1ccc(SCCCC(=O)N(CCN2CCOCC2)c2nc3c(S(C)(=O)=O)cccc3s2)cc1.Cl
• InChI: InChI=1S/C25H31N3O4S3.ClH/c1-19-8-10-20(11-9-19)33-18-4-7-23(29)28(13-12-27-14-16-32-17-15-27)25-26-24-21(34-25)5-3-6-22(24)35(2,30)31;/h3,5-6,8-11H,4,7,12-18H2,1-2H3;1H
• InChIKey: IEGZPSJOMWUFED-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 79.81 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.20
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)sulfanyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride?

The IUPAC name of 4-(4-methylphenyl)sulfanyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride (CID 44947157) is 4-(4-methylphenyl)sulfanyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride.

What is the SMILES notation for 4-(4-methylphenyl)sulfanyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride?

The canonical SMILES for 4-(4-methylphenyl)sulfanyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride is Cc1ccc(SCCCC(=O)N(CCN2CCOCC2)c2nc3c(S(C)(=O)=O)cccc3s2)cc1.Cl.

What is the InChIKey of 4-(4-methylphenyl)sulfanyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride?

The InChIKey is IEGZPSJOMWUFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S3.ClH/c1-19-8-10-20(11-9-19)33-18-4-7-23(29)28(13-12-27-14-16-32-17-15-27)25-26-24-21(34-25)5-3-6-22(24)35(2,30)31;/h3,5-6,8-11H,4,7,12-18H2,1-2H3;1H.

What are the key properties of 4-(4-methylphenyl)sulfanyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride?

4-(4-methylphenyl)sulfanyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride has a molecular weight of 570.20 g/mol, XLogP of 4.67, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methylphenyl)sulfanyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride is sourced from PubChem (CID 44947157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).