N-methoxy-1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidine-3-carboxamide

C13H12F3N3O2S — CID 71786180

IUPACN-methoxy-1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidine-3-carboxamide
SMILESCONC(=O)C1CN(c2nc3c(C(F)(F)F)cccc3s2)C1
InChIInChI=1S/C13H12F3N3O2S/c1-21-18-11(20)7-5-19(6-7)12-17-10-8(13(14,15)16)3-2-4-9(10)22-12/h2-4,7H,5-6H2,1H3,(H,18,20)
InChIKeyGXUCVBVATCMTRT-UHFFFAOYSA-N
MW331.32 g/mol
LogP2.43
Rot. Bonds3

About N-methoxy-1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidine-3-carboxamide

N-methoxy-1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidine-3-carboxamide (PubChem CID 71786180) has the molecular formula C13H12F3N3O2S and a molecular weight of 331.32 g/mol. Its IUPAC name is N-methoxy-1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-methoxy-1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidine-3-carboxamide
PubChem CID71786180
Molecular FormulaC13H12F3N3O2S
Molecular Weight331.32 g/mol
Exact Mass331.06
IUPAC NameN-methoxy-1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidine-3-carboxamide
SMILESCONC(=O)C1CN(c2nc3c(C(F)(F)F)cccc3s2)C1
InChIInChI=1S/C13H12F3N3O2S/c1-21-18-11(20)7-5-19(6-7)12-17-10-8(13(14,15)16)3-2-4-9(10)22-12/h2-4,7H,5-6H2,1H3,(H,18,20)
InChIKeyGXUCVBVATCMTRT-UHFFFAOYSA-N
XLogP2.43
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-cyclopentyl-1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidine-3-carboxamide
CID 71786153
1-(4-fluoro-1,3-benzothiazol-2-yl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]azetidine-3-carboxamide
CID 90604491
N-ethyl-1-(4-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 121127878
[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] 2-(2-methoxyphenoxy)acetate
CID 71800407
N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
CID 121028824
1,1,3-trimethyl-3-[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]urea
CID 166603782
N-cyclopentyl-1-(4-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 71800294
1-(4-fluoro-1,3-benzothiazol-2-yl)-N-[3-(trifluoromethyl)phenyl]azetidine-3-carboxamide
CID 90604451
N-cyclopropyl-1-(4-fluoro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 56724519
N-(2,2-difluoroethyl)-1-(4-methylsulfanyl-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 175650065
1-(4-methoxy-1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)azetidine-3-carboxamide
CID 121127887
N-[(2-fluorophenyl)methyl]-1-(4-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 71800303

Frequently Asked Questions

What is the IUPAC name of N-methoxy-1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidine-3-carboxamide?
The IUPAC name of N-methoxy-1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidine-3-carboxamide (CID 71786180) is N-methoxy-1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidine-3-carboxamide.
What is the SMILES notation for N-methoxy-1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidine-3-carboxamide?
The canonical SMILES for N-methoxy-1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidine-3-carboxamide is CONC(=O)C1CN(c2nc3c(C(F)(F)F)cccc3s2)C1.
What is the InChIKey of N-methoxy-1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidine-3-carboxamide?
The InChIKey is GXUCVBVATCMTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2S/c1-21-18-11(20)7-5-19(6-7)12-17-10-8(13(14,15)16)3-2-4-9(10)22-12/h2-4,7H,5-6H2,1H3,(H,18,20).
What are the key properties of N-methoxy-1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidine-3-carboxamide?
N-methoxy-1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidine-3-carboxamide has a molecular weight of 331.32 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidine-3-carboxamide is sourced from PubChem (CID 71786180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).