N-(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)-4-[(2-methylimidazol-1-yl)methyl]benzamide

C26H22N4O2S — CID 22283032

IUPACN-(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)-4-[(2-methylimidazol-1-yl)methyl]benzamide
SMILESCOc1ccc(-c2ccccc2)c2sc(NC(=O)c3ccc(Cn4ccnc4C)cc3)nc12
InChIInChI=1S/C26H22N4O2S/c1-17-27-14-15-30(17)16-18-8-10-20(11-9-18)25(31)29-26-28-23-22(32-2)13-12-21(24(23)33-26)19-6-4-3-5-7-19/h3-15H,16H2,1-2H3,(H,28,29,31)
InChIKeyAGCIRXNDESJKCH-UHFFFAOYSA-N
MW454.56 g/mol
LogP5.78
Rot. Bonds6

About N-(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)-4-[(2-methylimidazol-1-yl)methyl]benzamide

N-(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)-4-[(2-methylimidazol-1-yl)methyl]benzamide (PubChem CID 22283032) has the molecular formula C26H22N4O2S and a molecular weight of 454.56 g/mol. Its IUPAC name is N-(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)-4-[(2-methylimidazol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)-4-[(2-methylimidazol-1-yl)methyl]benzamide
PubChem CID22283032
Molecular FormulaC26H22N4O2S
Molecular Weight454.56 g/mol
Exact Mass454.15
IUPAC NameN-(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)-4-[(2-methylimidazol-1-yl)methyl]benzamide
SMILESCOc1ccc(-c2ccccc2)c2sc(NC(=O)c3ccc(Cn4ccnc4C)cc3)nc12
InChIInChI=1S/C26H22N4O2S/c1-17-27-14-15-30(17)16-18-8-10-20(11-9-18)25(31)29-26-28-23-22(32-2)13-12-21(24(23)33-26)19-6-4-3-5-7-19/h3-15H,16H2,1-2H3,(H,28,29,31)
InChIKeyAGCIRXNDESJKCH-UHFFFAOYSA-N
XLogP5.78
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.56
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)-4-[(2-methylimidazol-1-yl)methyl]benzamide?
The IUPAC name of N-(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)-4-[(2-methylimidazol-1-yl)methyl]benzamide (CID 22283032) is N-(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)-4-[(2-methylimidazol-1-yl)methyl]benzamide.
What is the SMILES notation for N-(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)-4-[(2-methylimidazol-1-yl)methyl]benzamide?
The canonical SMILES for N-(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)-4-[(2-methylimidazol-1-yl)methyl]benzamide is COc1ccc(-c2ccccc2)c2sc(NC(=O)c3ccc(Cn4ccnc4C)cc3)nc12.
What is the InChIKey of N-(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)-4-[(2-methylimidazol-1-yl)methyl]benzamide?
The InChIKey is AGCIRXNDESJKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2S/c1-17-27-14-15-30(17)16-18-8-10-20(11-9-18)25(31)29-26-28-23-22(32-2)13-12-21(24(23)33-26)19-6-4-3-5-7-19/h3-15H,16H2,1-2H3,(H,28,29,31).
What are the key properties of N-(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)-4-[(2-methylimidazol-1-yl)methyl]benzamide?
N-(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)-4-[(2-methylimidazol-1-yl)methyl]benzamide has a molecular weight of 454.56 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)-4-[(2-methylimidazol-1-yl)methyl]benzamide is sourced from PubChem (CID 22283032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).