N-(4-bromo-3-methylphenyl)-1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide

C19H18BrN3O2S — CID 121128788

IUPACN-(4-bromo-3-methylphenyl)-1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
SMILESCOc1ccc2sc(N3CC(C(=O)Nc4ccc(Br)c(C)c4)C3)nc2c1
InChIInChI=1S/C19H18BrN3O2S/c1-11-7-13(3-5-15(11)20)21-18(24)12-9-23(10-12)19-22-16-8-14(25-2)4-6-17(16)26-19/h3-8,12H,9-10H2,1-2H3,(H,21,24)
InChIKeyXLYBJOMCVVKLIA-UHFFFAOYSA-N
MW432.34 g/mol
LogP4.45
Rot. Bonds4

About N-(4-bromo-3-methylphenyl)-1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide

N-(4-bromo-3-methylphenyl)-1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide (PubChem CID 121128788) has the molecular formula C19H18BrN3O2S and a molecular weight of 432.34 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
PubChem CID121128788
Molecular FormulaC19H18BrN3O2S
Molecular Weight432.34 g/mol
Exact Mass431.03
IUPAC NameN-(4-bromo-3-methylphenyl)-1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
SMILESCOc1ccc2sc(N3CC(C(=O)Nc4ccc(Br)c(C)c4)C3)nc2c1
InChIInChI=1S/C19H18BrN3O2S/c1-11-7-13(3-5-15(11)20)21-18(24)12-9-23(10-12)19-22-16-8-14(25-2)4-6-17(16)26-19/h3-8,12H,9-10H2,1-2H3,(H,21,24)
InChIKeyXLYBJOMCVVKLIA-UHFFFAOYSA-N
XLogP4.45
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.34
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chlorophenyl)-1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 121128719
1-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-methylphenyl)azetidine-3-carboxamide
CID 121128707
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-(4-methoxyphenyl)azetidine-3-carboxamide
CID 90604239
N-(2,4-dimethylphenyl)-1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 121128766
1-(5-methoxy-1,3-benzothiazol-2-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)azetidine-3-carboxamide
CID 121128800
1-(5-methoxy-1,3-benzothiazol-2-yl)-N-(5-methyl-1,2-oxazol-3-yl)azetidine-3-carboxamide
CID 121128799
N-(4-butylphenyl)-1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 121128713
1-(6-fluoro-1,3-benzothiazol-2-yl)-N-(4-methoxyphenyl)azetidine-3-carboxamide
CID 121128467
1-(5-methoxy-1,3-benzothiazol-2-yl)-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide
CID 121128686
N-(4-ethoxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 90604241
N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 121128752
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 90604270

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide (CID 121128788) is N-(4-bromo-3-methylphenyl)-1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide is COc1ccc2sc(N3CC(C(=O)Nc4ccc(Br)c(C)c4)C3)nc2c1.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide?
The InChIKey is XLYBJOMCVVKLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O2S/c1-11-7-13(3-5-15(11)20)21-18(24)12-9-23(10-12)19-22-16-8-14(25-2)4-6-17(16)26-19/h3-8,12H,9-10H2,1-2H3,(H,21,24).
What are the key properties of N-(4-bromo-3-methylphenyl)-1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide?
N-(4-bromo-3-methylphenyl)-1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide has a molecular weight of 432.34 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide is sourced from PubChem (CID 121128788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).