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

C24H25N5O3S — CID 10298442

IUPACN-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-[(2-methylimidazol-1-yl)methyl]benzamide
SMILESCOc1ccc(N2CCOCC2)c2sc(NC(=O)c3ccc(Cn4ccnc4C)cc3)nc12
InChIInChI=1S/C24H25N5O3S/c1-16-25-9-10-29(16)15-17-3-5-18(6-4-17)23(30)27-24-26-21-20(31-2)8-7-19(22(21)33-24)28-11-13-32-14-12-28/h3-10H,11-15H2,1-2H3,(H,26,27,30)
InChIKeyZWNDFSJRYITZEO-UHFFFAOYSA-N
MW463.56 g/mol
LogP3.95
Rot. Bonds6

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

N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-[(2-methylimidazol-1-yl)methyl]benzamide (PubChem CID 10298442) has the molecular formula C24H25N5O3S and a molecular weight of 463.56 g/mol. Its IUPAC name is N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-[(2-methylimidazol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-[(2-methylimidazol-1-yl)methyl]benzamide
PubChem CID10298442
Molecular FormulaC24H25N5O3S
Molecular Weight463.56 g/mol
Exact Mass463.17
IUPAC NameN-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-[(2-methylimidazol-1-yl)methyl]benzamide
SMILESCOc1ccc(N2CCOCC2)c2sc(NC(=O)c3ccc(Cn4ccnc4C)cc3)nc12
InChIInChI=1S/C24H25N5O3S/c1-16-25-9-10-29(16)15-17-3-5-18(6-4-17)23(30)27-24-26-21-20(31-2)8-7-19(22(21)33-24)28-11-13-32-14-12-28/h3-10H,11-15H2,1-2H3,(H,26,27,30)
InChIKeyZWNDFSJRYITZEO-UHFFFAOYSA-N
XLogP3.95
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-[(2-methylimidazol-1-yl)methyl]benzamide?
The IUPAC name of N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-[(2-methylimidazol-1-yl)methyl]benzamide (CID 10298442) is N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-[(2-methylimidazol-1-yl)methyl]benzamide.
What is the SMILES notation for N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-[(2-methylimidazol-1-yl)methyl]benzamide?
The canonical SMILES for N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-[(2-methylimidazol-1-yl)methyl]benzamide is COc1ccc(N2CCOCC2)c2sc(NC(=O)c3ccc(Cn4ccnc4C)cc3)nc12.
What is the InChIKey of N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-[(2-methylimidazol-1-yl)methyl]benzamide?
The InChIKey is ZWNDFSJRYITZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3S/c1-16-25-9-10-29(16)15-17-3-5-18(6-4-17)23(30)27-24-26-21-20(31-2)8-7-19(22(21)33-24)28-11-13-32-14-12-28/h3-10H,11-15H2,1-2H3,(H,26,27,30).
What are the key properties of N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-[(2-methylimidazol-1-yl)methyl]benzamide?
N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-[(2-methylimidazol-1-yl)methyl]benzamide has a molecular weight of 463.56 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-[(2-methylimidazol-1-yl)methyl]benzamide is sourced from PubChem (CID 10298442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).