N-ethyl-4-methyl-4-[3-methyl-3-[3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]propanoylamino]butoxy]hexanamide

C31H44N4O3S — CID 123712911

About N-ethyl-4-methyl-4-[3-methyl-3-[3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]propanoylamino]butoxy]hexanamide

N-ethyl-4-methyl-4-[3-methyl-3-[3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]propanoylamino]butoxy]hexanamide (PubChem CID 123712911) has the molecular formula C31H44N4O3S and a molecular weight of 552.79 g/mol. Its IUPAC name is N-ethyl-4-methyl-4-[3-methyl-3-[3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]propanoylamino]butoxy]hexanamide.

Molecular Properties

• Compound Name: N-ethyl-4-methyl-4-[3-methyl-3-[3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]propanoylamino]butoxy]hexanamide
• PubChem CID: 123712911
• Molecular Formula: C31H44N4O3S
• Molecular Weight: 552.79 g/mol
• Exact Mass: 552.31
• IUPAC Name: N-ethyl-4-methyl-4-[3-methyl-3-[3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]propanoylamino]butoxy]hexanamide
• SMILES: CCNC(=O)CCC(C)(CC)OCCC(C)(C)NC(=O)CCNc1ccc(-c2nc3ccc(C)cc3s2)cc1
• InChI: InChI=1S/C31H44N4O3S/c1-7-31(6,17-15-27(36)32-8-2)38-20-18-30(4,5)35-28(37)16-19-33-24-12-10-23(11-13-24)29-34-25-14-9-22(3)21-26(25)39-29/h9-14,21,33H,7-8,15-20H2,1-6H3,(H,32,36)(H,35,37)
• InChIKey: MQIUYAFABGQURA-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 92.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.79
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-methyl-4-[3-methyl-3-[3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]propanoylamino]butoxy]hexanamide?

The IUPAC name of N-ethyl-4-methyl-4-[3-methyl-3-[3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]propanoylamino]butoxy]hexanamide (CID 123712911) is N-ethyl-4-methyl-4-[3-methyl-3-[3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]propanoylamino]butoxy]hexanamide.

What is the SMILES notation for N-ethyl-4-methyl-4-[3-methyl-3-[3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]propanoylamino]butoxy]hexanamide?

The canonical SMILES for N-ethyl-4-methyl-4-[3-methyl-3-[3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]propanoylamino]butoxy]hexanamide is CCNC(=O)CCC(C)(CC)OCCC(C)(C)NC(=O)CCNc1ccc(-c2nc3ccc(C)cc3s2)cc1.

What is the InChIKey of N-ethyl-4-methyl-4-[3-methyl-3-[3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]propanoylamino]butoxy]hexanamide?

The InChIKey is MQIUYAFABGQURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N4O3S/c1-7-31(6,17-15-27(36)32-8-2)38-20-18-30(4,5)35-28(37)16-19-33-24-12-10-23(11-13-24)29-34-25-14-9-22(3)21-26(25)39-29/h9-14,21,33H,7-8,15-20H2,1-6H3,(H,32,36)(H,35,37).

What are the key properties of N-ethyl-4-methyl-4-[3-methyl-3-[3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]propanoylamino]butoxy]hexanamide?

N-ethyl-4-methyl-4-[3-methyl-3-[3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]propanoylamino]butoxy]hexanamide has a molecular weight of 552.79 g/mol, XLogP of 6.46, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-4-methyl-4-[3-methyl-3-[3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]propanoylamino]butoxy]hexanamide is sourced from PubChem (CID 123712911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).