(Z)-N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzothiazol-6-yl]-3-naphthalen-2-ylprop-2-enamide

C26H26N4OS — CID 68774569

About (Z)-N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzothiazol-6-yl]-3-naphthalen-2-ylprop-2-enamide

(Z)-N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzothiazol-6-yl]-3-naphthalen-2-ylprop-2-enamide (PubChem CID 68774569) has the molecular formula C26H26N4OS and a molecular weight of 442.59 g/mol. Its IUPAC name is (Z)-N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzothiazol-6-yl]-3-naphthalen-2-ylprop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzothiazol-6-yl]-3-naphthalen-2-ylprop-2-enamide
• PubChem CID: 68774569
• Molecular Formula: C26H26N4OS
• Molecular Weight: 442.59 g/mol
• Exact Mass: 442.18
• IUPAC Name: (Z)-N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzothiazol-6-yl]-3-naphthalen-2-ylprop-2-enamide
• SMILES: CN(C)C1CCN(c2nc3ccc(NC(=O)/C=C\c4ccc5ccccc5c4)cc3s2)C1
• InChI: InChI=1S/C26H26N4OS/c1-29(2)22-13-14-30(17-22)26-28-23-11-10-21(16-24(23)32-26)27-25(31)12-8-18-7-9-19-5-3-4-6-20(19)15-18/h3-12,15-16,22H,13-14,17H2,1-2H3,(H,27,31)/b12-8-
• InChIKey: JXFGLDAQVSAWJN-WQLSENKSSA-N
• XLogP: 5.24
• TPSA: 48.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.59
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzothiazol-6-yl]-3-naphthalen-2-ylprop-2-enamide?

The IUPAC name of (Z)-N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzothiazol-6-yl]-3-naphthalen-2-ylprop-2-enamide (CID 68774569) is (Z)-N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzothiazol-6-yl]-3-naphthalen-2-ylprop-2-enamide.

What is the SMILES notation for (Z)-N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzothiazol-6-yl]-3-naphthalen-2-ylprop-2-enamide?

The canonical SMILES for (Z)-N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzothiazol-6-yl]-3-naphthalen-2-ylprop-2-enamide is CN(C)C1CCN(c2nc3ccc(NC(=O)/C=C\c4ccc5ccccc5c4)cc3s2)C1.

What is the InChIKey of (Z)-N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzothiazol-6-yl]-3-naphthalen-2-ylprop-2-enamide?

The InChIKey is JXFGLDAQVSAWJN-WQLSENKSSA-N. The full InChI is InChI=1S/C26H26N4OS/c1-29(2)22-13-14-30(17-22)26-28-23-11-10-21(16-24(23)32-26)27-25(31)12-8-18-7-9-19-5-3-4-6-20(19)15-18/h3-12,15-16,22H,13-14,17H2,1-2H3,(H,27,31)/b12-8-.

What are the key properties of (Z)-N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzothiazol-6-yl]-3-naphthalen-2-ylprop-2-enamide?

(Z)-N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzothiazol-6-yl]-3-naphthalen-2-ylprop-2-enamide has a molecular weight of 442.59 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzothiazol-6-yl]-3-naphthalen-2-ylprop-2-enamide is sourced from PubChem (CID 68774569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).