(E)-4-(dimethylamino)-N-[3-phenyl-2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]propyl]but-2-enamide

C31H41N5O3S — CID 135350720

About (E)-4-(dimethylamino)-N-[3-phenyl-2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]propyl]but-2-enamide

(E)-4-(dimethylamino)-N-[3-phenyl-2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]propyl]but-2-enamide (PubChem CID 135350720) has the molecular formula C31H41N5O3S and a molecular weight of 563.77 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[3-phenyl-2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]propyl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-4-(dimethylamino)-N-[3-phenyl-2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]propyl]but-2-enamide
• PubChem CID: 135350720
• Molecular Formula: C31H41N5O3S
• Molecular Weight: 563.77 g/mol
• Exact Mass: 563.29
• IUPAC Name: (E)-4-(dimethylamino)-N-[3-phenyl-2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]propyl]but-2-enamide
• SMILES: CCC(=O)NC(Cc1nc2ccc(C(C)C)cc2s1)C(=O)NC(CNC(=O)/C=C/CN(C)C)Cc1ccccc1
• InChI: InChI=1S/C31H41N5O3S/c1-6-28(37)34-26(19-30-35-25-15-14-23(21(2)3)18-27(25)40-30)31(39)33-24(17-22-11-8-7-9-12-22)20-32-29(38)13-10-16-36(4)5/h7-15,18,21,24,26H,6,16-17,19-20H2,1-5H3,(H,32,38)(H,33,39)(H,34,37)/b13-10+
• InChIKey: XKDHWSOZDYHNKB-JLHYYAGUSA-N
• XLogP: 3.82
• TPSA: 103.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.77
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[3-phenyl-2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]propyl]but-2-enamide?

The IUPAC name of (E)-4-(dimethylamino)-N-[3-phenyl-2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]propyl]but-2-enamide (CID 135350720) is (E)-4-(dimethylamino)-N-[3-phenyl-2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]propyl]but-2-enamide.

What is the SMILES notation for (E)-4-(dimethylamino)-N-[3-phenyl-2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]propyl]but-2-enamide?

The canonical SMILES for (E)-4-(dimethylamino)-N-[3-phenyl-2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]propyl]but-2-enamide is CCC(=O)NC(Cc1nc2ccc(C(C)C)cc2s1)C(=O)NC(CNC(=O)/C=C/CN(C)C)Cc1ccccc1.

What is the InChIKey of (E)-4-(dimethylamino)-N-[3-phenyl-2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]propyl]but-2-enamide?

The InChIKey is XKDHWSOZDYHNKB-JLHYYAGUSA-N. The full InChI is InChI=1S/C31H41N5O3S/c1-6-28(37)34-26(19-30-35-25-15-14-23(21(2)3)18-27(25)40-30)31(39)33-24(17-22-11-8-7-9-12-22)20-32-29(38)13-10-16-36(4)5/h7-15,18,21,24,26H,6,16-17,19-20H2,1-5H3,(H,32,38)(H,33,39)(H,34,37)/b13-10+.

What are the key properties of (E)-4-(dimethylamino)-N-[3-phenyl-2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]propyl]but-2-enamide?

(E)-4-(dimethylamino)-N-[3-phenyl-2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]propyl]but-2-enamide has a molecular weight of 563.77 g/mol, XLogP of 3.82, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(dimethylamino)-N-[3-phenyl-2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]propyl]but-2-enamide is sourced from PubChem (CID 135350720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).