N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride

C26H36ClN3O2S2 — CID 44937660

About N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride

N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride (PubChem CID 44937660) has the molecular formula C26H36ClN3O2S2 and a molecular weight of 522.18 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride
• PubChem CID: 44937660
• Molecular Formula: C26H36ClN3O2S2
• Molecular Weight: 522.18 g/mol
• Exact Mass: 521.19
• IUPAC Name: N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride
• SMILES: CCN(CC)CCN(C(=O)CCCSc1ccc(OC)cc1)c1nc2cc(C)cc(C)c2s1.Cl
• InChI: InChI=1S/C26H35N3O2S2.ClH/c1-6-28(7-2)14-15-29(26-27-23-18-19(3)17-20(4)25(23)33-26)24(30)9-8-16-32-22-12-10-21(31-5)11-13-22;/h10-13,17-18H,6-9,14-16H2,1-5H3;1H
• InChIKey: BESRQBHRJRZPFU-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 45.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.18
LogP ≤ 5	6.59
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-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride?

The IUPAC name of N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride (CID 44937660) is N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride?

The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride is CCN(CC)CCN(C(=O)CCCSc1ccc(OC)cc1)c1nc2cc(C)cc(C)c2s1.Cl.

What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride?

The InChIKey is BESRQBHRJRZPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O2S2.ClH/c1-6-28(7-2)14-15-29(26-27-23-18-19(3)17-20(4)25(23)33-26)24(30)9-8-16-32-22-12-10-21(31-5)11-13-22;/h10-13,17-18H,6-9,14-16H2,1-5H3;1H.

What are the key properties of N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride?

N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride has a molecular weight of 522.18 g/mol, XLogP of 6.59, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride is sourced from PubChem (CID 44937660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).