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

C18H17FN4O3S2 — CID 90604534

IUPAC1-(4-fluoro-1,3-benzothiazol-2-yl)-N-[(4-sulfamoylphenyl)methyl]azetidine-3-carboxamide
SMILESNS(=O)(=O)c1ccc(CNC(=O)C2CN(c3nc4c(F)cccc4s3)C2)cc1
InChIInChI=1S/C18H17FN4O3S2/c19-14-2-1-3-15-16(14)22-18(27-15)23-9-12(10-23)17(24)21-8-11-4-6-13(7-5-11)28(20,25)26/h1-7,12H,8-10H2,(H,21,24)(H2,20,25,26)
InChIKeyGTURWIGLCYJTLG-UHFFFAOYSA-N
MW420.49 g/mol
LogP1.84
Rot. Bonds5

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

1-(4-fluoro-1,3-benzothiazol-2-yl)-N-[(4-sulfamoylphenyl)methyl]azetidine-3-carboxamide (PubChem CID 90604534) has the molecular formula C18H17FN4O3S2 and a molecular weight of 420.49 g/mol. Its IUPAC name is 1-(4-fluoro-1,3-benzothiazol-2-yl)-N-[(4-sulfamoylphenyl)methyl]azetidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluoro-1,3-benzothiazol-2-yl)-N-[(4-sulfamoylphenyl)methyl]azetidine-3-carboxamide
PubChem CID90604534
Molecular FormulaC18H17FN4O3S2
Molecular Weight420.49 g/mol
Exact Mass420.07
IUPAC Name1-(4-fluoro-1,3-benzothiazol-2-yl)-N-[(4-sulfamoylphenyl)methyl]azetidine-3-carboxamide
SMILESNS(=O)(=O)c1ccc(CNC(=O)C2CN(c3nc4c(F)cccc4s3)C2)cc1
InChIInChI=1S/C18H17FN4O3S2/c19-14-2-1-3-15-16(14)22-18(27-15)23-9-12(10-23)17(24)21-8-11-4-6-13(7-5-11)28(20,25)26/h1-7,12H,8-10H2,(H,21,24)(H2,20,25,26)
InChIKeyGTURWIGLCYJTLG-UHFFFAOYSA-N
XLogP1.84
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-fluoro-1,3-benzothiazol-2-yl)-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide
CID 90604422
1-(1,3-benzothiazol-2-yl)-N-[(4-sulfamoylphenyl)methyl]azetidine-3-carboxamide
CID 90604098
1-(4-fluoro-1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)azetidine-3-carboxamide
CID 90604428
1-(4-fluoro-1,3-benzothiazol-2-yl)-N-[(3-methoxyphenyl)methyl]azetidine-3-carboxamide
CID 90604509
1-(4-fluoro-1,3-benzothiazol-2-yl)-N-(4-methylsulfonylphenyl)azetidine-3-carboxamide
CID 52908068
N-cyclopropyl-1-(4-fluoro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 56724519
1-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 90610427
N-(4-butylphenyl)-1-(4-fluoro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 90604444
N-[(2-fluorophenyl)methyl]-1-(4-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 71800303
1-(4-fluoro-1,3-benzothiazol-2-yl)-N-[3-(6-oxopyridazin-1-yl)propyl]azetidine-3-carboxamide
CID 90604576
N-[(2,4-difluorophenyl)methyl]-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 90610569
N-(2,2-difluoroethyl)-1-(4-methylsulfanyl-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 175650065

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-1,3-benzothiazol-2-yl)-N-[(4-sulfamoylphenyl)methyl]azetidine-3-carboxamide?
The IUPAC name of 1-(4-fluoro-1,3-benzothiazol-2-yl)-N-[(4-sulfamoylphenyl)methyl]azetidine-3-carboxamide (CID 90604534) is 1-(4-fluoro-1,3-benzothiazol-2-yl)-N-[(4-sulfamoylphenyl)methyl]azetidine-3-carboxamide.
What is the SMILES notation for 1-(4-fluoro-1,3-benzothiazol-2-yl)-N-[(4-sulfamoylphenyl)methyl]azetidine-3-carboxamide?
The canonical SMILES for 1-(4-fluoro-1,3-benzothiazol-2-yl)-N-[(4-sulfamoylphenyl)methyl]azetidine-3-carboxamide is NS(=O)(=O)c1ccc(CNC(=O)C2CN(c3nc4c(F)cccc4s3)C2)cc1.
What is the InChIKey of 1-(4-fluoro-1,3-benzothiazol-2-yl)-N-[(4-sulfamoylphenyl)methyl]azetidine-3-carboxamide?
The InChIKey is GTURWIGLCYJTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O3S2/c19-14-2-1-3-15-16(14)22-18(27-15)23-9-12(10-23)17(24)21-8-11-4-6-13(7-5-11)28(20,25)26/h1-7,12H,8-10H2,(H,21,24)(H2,20,25,26).
What are the key properties of 1-(4-fluoro-1,3-benzothiazol-2-yl)-N-[(4-sulfamoylphenyl)methyl]azetidine-3-carboxamide?
1-(4-fluoro-1,3-benzothiazol-2-yl)-N-[(4-sulfamoylphenyl)methyl]azetidine-3-carboxamide has a molecular weight of 420.49 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-1,3-benzothiazol-2-yl)-N-[(4-sulfamoylphenyl)methyl]azetidine-3-carboxamide is sourced from PubChem (CID 90604534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).