1-(4-methoxy-1,3-benzothiazol-2-yl)-N-(2-phenoxyphenyl)azetidine-3-carboxamide

C24H21N3O3S — CID 121128025

IUPAC1-(4-methoxy-1,3-benzothiazol-2-yl)-N-(2-phenoxyphenyl)azetidine-3-carboxamide
SMILESCOc1cccc2sc(N3CC(C(=O)Nc4ccccc4Oc4ccccc4)C3)nc12
InChIInChI=1S/C24H21N3O3S/c1-29-20-12-7-13-21-22(20)26-24(31-21)27-14-16(15-27)23(28)25-18-10-5-6-11-19(18)30-17-8-3-2-4-9-17/h2-13,16H,14-15H2,1H3,(H,25,28)
InChIKeyBXJZCRJVMUQZPM-UHFFFAOYSA-N
MW431.52 g/mol
LogP5.17
Rot. Bonds6

About 1-(4-methoxy-1,3-benzothiazol-2-yl)-N-(2-phenoxyphenyl)azetidine-3-carboxamide

1-(4-methoxy-1,3-benzothiazol-2-yl)-N-(2-phenoxyphenyl)azetidine-3-carboxamide (PubChem CID 121128025) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is 1-(4-methoxy-1,3-benzothiazol-2-yl)-N-(2-phenoxyphenyl)azetidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-methoxy-1,3-benzothiazol-2-yl)-N-(2-phenoxyphenyl)azetidine-3-carboxamide
PubChem CID121128025
Molecular FormulaC24H21N3O3S
Molecular Weight431.52 g/mol
Exact Mass431.13
IUPAC Name1-(4-methoxy-1,3-benzothiazol-2-yl)-N-(2-phenoxyphenyl)azetidine-3-carboxamide
SMILESCOc1cccc2sc(N3CC(C(=O)Nc4ccccc4Oc4ccccc4)C3)nc12
InChIInChI=1S/C24H21N3O3S/c1-29-20-12-7-13-21-22(20)26-24(31-21)27-14-16(15-27)23(28)25-18-10-5-6-11-19(18)30-17-8-3-2-4-9-17/h2-13,16H,14-15H2,1H3,(H,25,28)
InChIKeyBXJZCRJVMUQZPM-UHFFFAOYSA-N
XLogP5.17
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.52
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzothiazol-2-yl)-N-(2-phenoxyphenyl)azetidine-3-carboxamide
CID 90604085
N-ethyl-1-(4-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 121127878
N-cyclopentyl-1-(4-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 71800294
1-(4-methoxy-1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)azetidine-3-carboxamide
CID 121127887
N-(3-chloro-4-methylphenyl)-1-(4-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 121127991
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-phenoxyphenyl)piperidine-4-carboxamide
CID 90611573
N-[(2-fluorophenyl)methyl]-1-(4-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 71800303
1-(4-methoxy-1,3-benzothiazol-2-yl)-N-(2-oxothiolan-3-yl)azetidine-3-carboxamide
CID 121128046
1-(4-methoxy-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)azetidine-3-carboxamide
CID 121128067
1-(4-methoxy-1,3-benzothiazol-2-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]azetidine-3-carboxamide
CID 121127961
(4-benzhydrylpiperazin-1-yl)-[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone
CID 121127866
1-(5-methoxy-1,3-benzothiazol-2-yl)-N-[2-(trifluoromethoxy)phenyl]azetidine-3-carboxamide
CID 121128871

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-1,3-benzothiazol-2-yl)-N-(2-phenoxyphenyl)azetidine-3-carboxamide?
The IUPAC name of 1-(4-methoxy-1,3-benzothiazol-2-yl)-N-(2-phenoxyphenyl)azetidine-3-carboxamide (CID 121128025) is 1-(4-methoxy-1,3-benzothiazol-2-yl)-N-(2-phenoxyphenyl)azetidine-3-carboxamide.
What is the SMILES notation for 1-(4-methoxy-1,3-benzothiazol-2-yl)-N-(2-phenoxyphenyl)azetidine-3-carboxamide?
The canonical SMILES for 1-(4-methoxy-1,3-benzothiazol-2-yl)-N-(2-phenoxyphenyl)azetidine-3-carboxamide is COc1cccc2sc(N3CC(C(=O)Nc4ccccc4Oc4ccccc4)C3)nc12.
What is the InChIKey of 1-(4-methoxy-1,3-benzothiazol-2-yl)-N-(2-phenoxyphenyl)azetidine-3-carboxamide?
The InChIKey is BXJZCRJVMUQZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S/c1-29-20-12-7-13-21-22(20)26-24(31-21)27-14-16(15-27)23(28)25-18-10-5-6-11-19(18)30-17-8-3-2-4-9-17/h2-13,16H,14-15H2,1H3,(H,25,28).
What are the key properties of 1-(4-methoxy-1,3-benzothiazol-2-yl)-N-(2-phenoxyphenyl)azetidine-3-carboxamide?
1-(4-methoxy-1,3-benzothiazol-2-yl)-N-(2-phenoxyphenyl)azetidine-3-carboxamide has a molecular weight of 431.52 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-1,3-benzothiazol-2-yl)-N-(2-phenoxyphenyl)azetidine-3-carboxamide is sourced from PubChem (CID 121128025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).