N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride

C26H33Cl2N3O3S2 — CID 44937706

About N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride (PubChem CID 44937706) has the molecular formula C26H33Cl2N3O3S2 and a molecular weight of 570.61 g/mol. Its IUPAC name is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride.

Molecular Properties

• Compound Name: N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride
• PubChem CID: 44937706
• Molecular Formula: C26H33Cl2N3O3S2
• Molecular Weight: 570.61 g/mol
• Exact Mass: 569.13
• IUPAC Name: N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride
• SMILES: COc1ccc(SCCCC(=O)N(CCCN2CCOCC2)c2nc3c(C)ccc(Cl)c3s2)cc1.Cl
• InChI: InChI=1S/C26H32ClN3O3S2.ClH/c1-19-6-11-22(27)25-24(19)28-26(35-25)30(13-4-12-29-14-16-33-17-15-29)23(31)5-3-18-34-21-9-7-20(32-2)8-10-21;/h6-11H,3-5,12-18H2,1-2H3;1H
• InChIKey: HEVHPPZGCQCQMU-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 54.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.61
LogP ≤ 5	6.32
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-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride?

The IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride (CID 44937706) is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride.

What is the SMILES notation for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride?

The canonical SMILES for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride is COc1ccc(SCCCC(=O)N(CCCN2CCOCC2)c2nc3c(C)ccc(Cl)c3s2)cc1.Cl.

What is the InChIKey of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride?

The InChIKey is HEVHPPZGCQCQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN3O3S2.ClH/c1-19-6-11-22(27)25-24(19)28-26(35-25)30(13-4-12-29-14-16-33-17-15-29)23(31)5-3-18-34-21-9-7-20(32-2)8-10-21;/h6-11H,3-5,12-18H2,1-2H3;1H.

What are the key properties of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride?

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride has a molecular weight of 570.61 g/mol, XLogP of 6.32, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride is sourced from PubChem (CID 44937706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).