1-(3,4-difluorobenzoyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)azetidine-3-carboxamide

C19H15F2N3O4S2 — CID 90513773

IUPAC1-(3,4-difluorobenzoyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)C3CN(C(=O)c4ccc(F)c(F)c4)C3)sc2c1
InChIInChI=1S/C19H15F2N3O4S2/c1-30(27,28)12-3-5-15-16(7-12)29-19(22-15)23-17(25)11-8-24(9-11)18(26)10-2-4-13(20)14(21)6-10/h2-7,11H,8-9H2,1H3,(H,22,23,25)
InChIKeyJSJYNWDZLFUVJL-UHFFFAOYSA-N
MW451.48 g/mol
LogP2.69
Rot. Bonds4

About 1-(3,4-difluorobenzoyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)azetidine-3-carboxamide

1-(3,4-difluorobenzoyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)azetidine-3-carboxamide (PubChem CID 90513773) has the molecular formula C19H15F2N3O4S2 and a molecular weight of 451.48 g/mol. Its IUPAC name is 1-(3,4-difluorobenzoyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)azetidine-3-carboxamide.

Molecular Properties

Compound Name1-(3,4-difluorobenzoyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
PubChem CID90513773
Molecular FormulaC19H15F2N3O4S2
Molecular Weight451.48 g/mol
Exact Mass451.05
IUPAC Name1-(3,4-difluorobenzoyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)C3CN(C(=O)c4ccc(F)c(F)c4)C3)sc2c1
InChIInChI=1S/C19H15F2N3O4S2/c1-30(27,28)12-3-5-15-16(7-12)29-19(22-15)23-17(25)11-8-24(9-11)18(26)10-2-4-13(20)14(21)6-10/h2-7,11H,8-9H2,1H3,(H,22,23,25)
InChIKeyJSJYNWDZLFUVJL-UHFFFAOYSA-N
XLogP2.69
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzodioxole-5-carbonyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 90512891
1-(2-fluorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 24686356
1-(1,3-benzodioxole-5-carbonyl)-N-(6-chloro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 71785433
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 55559117
1-cyclopropyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 55374561
1-(3-chlorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 42655700
4-(difluoromethyl)-3-fluoro-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 167809196
(2S)-1-methylsulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 27452375
1-[(4-fluorophenyl)methyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 42654592
1-(4,6-dimethylpyrimidin-2-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 108793963
trans-(1R,3R)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 51956693
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-2-carboxamide
CID 110689746

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorobenzoyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)azetidine-3-carboxamide?
The IUPAC name of 1-(3,4-difluorobenzoyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)azetidine-3-carboxamide (CID 90513773) is 1-(3,4-difluorobenzoyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)azetidine-3-carboxamide.
What is the SMILES notation for 1-(3,4-difluorobenzoyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)azetidine-3-carboxamide?
The canonical SMILES for 1-(3,4-difluorobenzoyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)azetidine-3-carboxamide is CS(=O)(=O)c1ccc2nc(NC(=O)C3CN(C(=O)c4ccc(F)c(F)c4)C3)sc2c1.
What is the InChIKey of 1-(3,4-difluorobenzoyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)azetidine-3-carboxamide?
The InChIKey is JSJYNWDZLFUVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N3O4S2/c1-30(27,28)12-3-5-15-16(7-12)29-19(22-15)23-17(25)11-8-24(9-11)18(26)10-2-4-13(20)14(21)6-10/h2-7,11H,8-9H2,1H3,(H,22,23,25).
What are the key properties of 1-(3,4-difluorobenzoyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)azetidine-3-carboxamide?
1-(3,4-difluorobenzoyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)azetidine-3-carboxamide has a molecular weight of 451.48 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorobenzoyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)azetidine-3-carboxamide is sourced from PubChem (CID 90513773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).