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

C25H34ClN3O3S2 — CID 44937645

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

N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride (PubChem CID 44937645) has the molecular formula C25H34ClN3O3S2 and a molecular weight of 524.15 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride
• PubChem CID: 44937645
• Molecular Formula: C25H34ClN3O3S2
• Molecular Weight: 524.15 g/mol
• Exact Mass: 523.17
• IUPAC Name: N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride
• SMILES: CCN(CC)CCN(C(=O)CCCSc1ccc(OC)cc1)c1nc2c(OC)cccc2s1.Cl
• InChI: InChI=1S/C25H33N3O3S2.ClH/c1-5-27(6-2)16-17-28(25-26-24-21(31-4)9-7-10-22(24)33-25)23(29)11-8-18-32-20-14-12-19(30-3)13-15-20;/h7,9-10,12-15H,5-6,8,11,16-18H2,1-4H3;1H
• InChIKey: JUUHYJQFQKQORR-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 54.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.15
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(4-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride?

The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride (CID 44937645) is N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride.

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

The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride is CCN(CC)CCN(C(=O)CCCSc1ccc(OC)cc1)c1nc2c(OC)cccc2s1.Cl.

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

The InChIKey is JUUHYJQFQKQORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3S2.ClH/c1-5-27(6-2)16-17-28(25-26-24-21(31-4)9-7-10-22(24)33-25)23(29)11-8-18-32-20-14-12-19(30-3)13-15-20;/h7,9-10,12-15H,5-6,8,11,16-18H2,1-4H3;1H.

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

N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride has a molecular weight of 524.15 g/mol, XLogP of 5.98, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride is sourced from PubChem (CID 44937645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).