N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride

C25H31Cl2N3O2S2 — CID 44929447

About N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride (PubChem CID 44929447) has the molecular formula C25H31Cl2N3O2S2 and a molecular weight of 540.58 g/mol. Its IUPAC name is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride.

Molecular Properties

• Compound Name: N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride
• PubChem CID: 44929447
• Molecular Formula: C25H31Cl2N3O2S2
• Molecular Weight: 540.58 g/mol
• Exact Mass: 539.12
• IUPAC Name: N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride
• SMILES: Cc1ccc(SCCCC(=O)N(CCN2CCOCC2)c2nc3c(C)cc(Cl)cc3s2)cc1.Cl
• InChI: InChI=1S/C25H30ClN3O2S2.ClH/c1-18-5-7-21(8-6-18)32-15-3-4-23(30)29(10-9-28-11-13-31-14-12-28)25-27-24-19(2)16-20(26)17-22(24)33-25;/h5-8,16-17H,3-4,9-15H2,1-2H3;1H
• InChIKey: XAGPULWVYFLDIG-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 45.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.58
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride?

The IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride (CID 44929447) is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride.

What is the SMILES notation for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride?

The canonical SMILES for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride is Cc1ccc(SCCCC(=O)N(CCN2CCOCC2)c2nc3c(C)cc(Cl)cc3s2)cc1.Cl.

What is the InChIKey of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride?

The InChIKey is XAGPULWVYFLDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O2S2.ClH/c1-18-5-7-21(8-6-18)32-15-3-4-23(30)29(10-9-28-11-13-31-14-12-28)25-27-24-19(2)16-20(26)17-22(24)33-25;/h5-8,16-17H,3-4,9-15H2,1-2H3;1H.

What are the key properties of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride?

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride has a molecular weight of 540.58 g/mol, XLogP of 6.23, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride is sourced from PubChem (CID 44929447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).