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

C18H12F5N3OS — CID 90604491

IUPAC1-(4-fluoro-1,3-benzothiazol-2-yl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]azetidine-3-carboxamide
SMILESO=C(Nc1ccc(F)c(C(F)(F)F)c1)C1CN(c2nc3c(F)cccc3s2)C1
InChIInChI=1S/C18H12F5N3OS/c19-12-5-4-10(6-11(12)18(21,22)23)24-16(27)9-7-26(8-9)17-25-15-13(20)2-1-3-14(15)28-17/h1-6,9H,7-8H2,(H,24,27)
InChIKeyTYRPXOFHDJNAEQ-UHFFFAOYSA-N
MW413.37 g/mol
LogP4.67
Rot. Bonds3

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

1-(4-fluoro-1,3-benzothiazol-2-yl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]azetidine-3-carboxamide (PubChem CID 90604491) has the molecular formula C18H12F5N3OS and a molecular weight of 413.37 g/mol. Its IUPAC name is 1-(4-fluoro-1,3-benzothiazol-2-yl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]azetidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluoro-1,3-benzothiazol-2-yl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]azetidine-3-carboxamide
PubChem CID90604491
Molecular FormulaC18H12F5N3OS
Molecular Weight413.37 g/mol
Exact Mass413.06
IUPAC Name1-(4-fluoro-1,3-benzothiazol-2-yl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]azetidine-3-carboxamide
SMILESO=C(Nc1ccc(F)c(C(F)(F)F)c1)C1CN(c2nc3c(F)cccc3s2)C1
InChIInChI=1S/C18H12F5N3OS/c19-12-5-4-10(6-11(12)18(21,22)23)24-16(27)9-7-26(8-9)17-25-15-13(20)2-1-3-14(15)28-17/h1-6,9H,7-8H2,(H,24,27)
InChIKeyTYRPXOFHDJNAEQ-UHFFFAOYSA-N
XLogP4.67
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.37
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluoro-1,3-benzothiazol-2-yl)-N-[3-(trifluoromethyl)phenyl]azetidine-3-carboxamide
CID 90604451
1-(4-fluoro-1,3-benzothiazol-2-yl)-N-(4-methylsulfonylphenyl)azetidine-3-carboxamide
CID 52908068
1-(1,3-benzothiazol-2-yl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 90610037
N-(4-butylphenyl)-1-(4-fluoro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 90604444
N-cyclopropyl-1-(4-fluoro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 56724519
1-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-fluorophenyl)piperidine-4-carboxamide
CID 90609534
1-(4-fluoro-1,3-benzothiazol-2-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 90609540
N-(3,4-difluorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 121128498
1-(4-fluoro-1,3-benzothiazol-2-yl)-N-phenylpiperidine-4-carboxamide
CID 90609526
N-methoxy-1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidine-3-carboxamide
CID 71786180
1-(1,3-benzothiazol-2-yl)-N-(3-fluoro-4-methylphenyl)azetidine-3-carboxamide
CID 90604056
N-(4-cyanophenyl)-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 90610574

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-1,3-benzothiazol-2-yl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]azetidine-3-carboxamide?
The IUPAC name of 1-(4-fluoro-1,3-benzothiazol-2-yl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]azetidine-3-carboxamide (CID 90604491) is 1-(4-fluoro-1,3-benzothiazol-2-yl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]azetidine-3-carboxamide.
What is the SMILES notation for 1-(4-fluoro-1,3-benzothiazol-2-yl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]azetidine-3-carboxamide?
The canonical SMILES for 1-(4-fluoro-1,3-benzothiazol-2-yl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]azetidine-3-carboxamide is O=C(Nc1ccc(F)c(C(F)(F)F)c1)C1CN(c2nc3c(F)cccc3s2)C1.
What is the InChIKey of 1-(4-fluoro-1,3-benzothiazol-2-yl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]azetidine-3-carboxamide?
The InChIKey is TYRPXOFHDJNAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F5N3OS/c19-12-5-4-10(6-11(12)18(21,22)23)24-16(27)9-7-26(8-9)17-25-15-13(20)2-1-3-14(15)28-17/h1-6,9H,7-8H2,(H,24,27).
What are the key properties of 1-(4-fluoro-1,3-benzothiazol-2-yl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]azetidine-3-carboxamide?
1-(4-fluoro-1,3-benzothiazol-2-yl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]azetidine-3-carboxamide has a molecular weight of 413.37 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-1,3-benzothiazol-2-yl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]azetidine-3-carboxamide is sourced from PubChem (CID 90604491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).