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

C26H26N4OS — CID 68774569

IUPAC(Z)-N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzothiazol-6-yl]-3-naphthalen-2-ylprop-2-enamide
SMILESCN(C)C1CCN(c2nc3ccc(NC(=O)/C=C\c4ccc5ccccc5c4)cc3s2)C1
InChIInChI=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-
InChIKeyJXFGLDAQVSAWJN-WQLSENKSSA-N
MW442.59 g/mol
LogP5.24
Rot. Bonds5

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 CID68774569
Molecular FormulaC26H26N4OS
Molecular Weight442.59 g/mol
Exact Mass442.18
IUPAC Name(Z)-N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzothiazol-6-yl]-3-naphthalen-2-ylprop-2-enamide
SMILESCN(C)C1CCN(c2nc3ccc(NC(=O)/C=C\c4ccc5ccccc5c4)cc3s2)C1
InChIInChI=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-
InChIKeyJXFGLDAQVSAWJN-WQLSENKSSA-N
XLogP5.24
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.59
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).