1-(1,3-benzothiazol-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]azetidine-3-carboxamide

C21H23N3O4S — CID 90604133

IUPAC1-(1,3-benzothiazol-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]azetidine-3-carboxamide
SMILESCOc1cc(CNC(=O)C2CN(c3nc4ccccc4s3)C2)cc(OC)c1OC
InChIInChI=1S/C21H23N3O4S/c1-26-16-8-13(9-17(27-2)19(16)28-3)10-22-20(25)14-11-24(12-14)21-23-15-6-4-5-7-18(15)29-21/h4-9,14H,10-12H2,1-3H3,(H,22,25)
InChIKeyQIVDVZAVMGAZHB-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.07
Rot. Bonds7

About 1-(1,3-benzothiazol-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]azetidine-3-carboxamide

1-(1,3-benzothiazol-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]azetidine-3-carboxamide (PubChem CID 90604133) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]azetidine-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]azetidine-3-carboxamide
PubChem CID90604133
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name1-(1,3-benzothiazol-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]azetidine-3-carboxamide
SMILESCOc1cc(CNC(=O)C2CN(c3nc4ccccc4s3)C2)cc(OC)c1OC
InChIInChI=1S/C21H23N3O4S/c1-26-16-8-13(9-17(27-2)19(16)28-3)10-22-20(25)14-11-24(12-14)21-23-15-6-4-5-7-18(15)29-21/h4-9,14H,10-12H2,1-3H3,(H,22,25)
InChIKeyQIVDVZAVMGAZHB-UHFFFAOYSA-N
XLogP3.07
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(1,3-benzothiazol-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]azetidine-3-carboxamide with MolForge

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Related Compounds

1-(1,3-benzothiazol-2-yl)-N-[2-(4-methoxyphenyl)ethyl]azetidine-3-carboxamide
CID 90603999
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(4-methoxyphenyl)methyl]azetidine-3-carboxamide
CID 90604201
1-(1,3-benzothiazol-2-yl)-N-propylazetidine-3-carboxamide
CID 90603975
1-(1,3-benzothiazol-2-yl)-N-[(4-sulfamoylphenyl)methyl]azetidine-3-carboxamide
CID 90604098
(3R)-1-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide
CID 7436396
1-(5-methoxy-1,3-benzothiazol-2-yl)-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide
CID 121128686
N-[(2-fluorophenyl)methyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 90604200
(3R)-1-(1H-benzimidazol-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 92876760
N-ethyl-1-(4-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 121127878
N-[(2-fluorophenyl)methyl]-1-(4-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 71800303
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 3-methoxynaphthalene-2-carboxylate
CID 90606907
1-(1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 90610057

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]azetidine-3-carboxamide?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]azetidine-3-carboxamide (CID 90604133) is 1-(1,3-benzothiazol-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]azetidine-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]azetidine-3-carboxamide?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]azetidine-3-carboxamide is COc1cc(CNC(=O)C2CN(c3nc4ccccc4s3)C2)cc(OC)c1OC.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]azetidine-3-carboxamide?
The InChIKey is QIVDVZAVMGAZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-26-16-8-13(9-17(27-2)19(16)28-3)10-22-20(25)14-11-24(12-14)21-23-15-6-4-5-7-18(15)29-21/h4-9,14H,10-12H2,1-3H3,(H,22,25).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]azetidine-3-carboxamide?
1-(1,3-benzothiazol-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]azetidine-3-carboxamide has a molecular weight of 413.50 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]azetidine-3-carboxamide is sourced from PubChem (CID 90604133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).