N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-methylphenyl)sulfanylbutanamide

C24H30ClN3OS2 — CID 43965624

About N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-methylphenyl)sulfanylbutanamide

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-methylphenyl)sulfanylbutanamide (PubChem CID 43965624) has the molecular formula C24H30ClN3OS2 and a molecular weight of 476.11 g/mol. Its IUPAC name is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-methylphenyl)sulfanylbutanamide.

Molecular Properties

• Compound Name: N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-methylphenyl)sulfanylbutanamide
• PubChem CID: 43965624
• Molecular Formula: C24H30ClN3OS2
• Molecular Weight: 476.11 g/mol
• Exact Mass: 475.15
• IUPAC Name: N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-methylphenyl)sulfanylbutanamide
• SMILES: Cc1ccc(SCCCC(=O)N(CCCN(C)C)c2nc3c(C)cc(Cl)cc3s2)cc1
• InChI: InChI=1S/C24H30ClN3OS2/c1-17-8-10-20(11-9-17)30-14-5-7-22(29)28(13-6-12-27(3)4)24-26-23-18(2)15-19(25)16-21(23)31-24/h8-11,15-16H,5-7,12-14H2,1-4H3
• InChIKey: MFAAXOOJQYFQKX-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 36.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.11
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)-N-[3-(dimethylamino)propyl]-4-(4-methylphenyl)sulfanylbutanamide?

The IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-methylphenyl)sulfanylbutanamide (CID 43965624) is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-methylphenyl)sulfanylbutanamide.

What is the SMILES notation for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-methylphenyl)sulfanylbutanamide?

The canonical SMILES for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-methylphenyl)sulfanylbutanamide is Cc1ccc(SCCCC(=O)N(CCCN(C)C)c2nc3c(C)cc(Cl)cc3s2)cc1.

What is the InChIKey of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-methylphenyl)sulfanylbutanamide?

The InChIKey is MFAAXOOJQYFQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3OS2/c1-17-8-10-20(11-9-17)30-14-5-7-22(29)28(13-6-12-27(3)4)24-26-23-18(2)15-19(25)16-21(23)31-24/h8-11,15-16H,5-7,12-14H2,1-4H3.

What are the key properties of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-methylphenyl)sulfanylbutanamide?

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-methylphenyl)sulfanylbutanamide has a molecular weight of 476.11 g/mol, XLogP of 6.42, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-methylphenyl)sulfanylbutanamide is sourced from PubChem (CID 43965624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).