2-[[6-(azetidin-1-yl)-4-fluoro-1-benzofuran-2-carbonyl]amino]sulfanyl-N,N-dimethylpyridine-3-carboxamide

C20H19FN4O3S — CID 167018634

IUPAC2-[[6-(azetidin-1-yl)-4-fluoro-1-benzofuran-2-carbonyl]amino]sulfanyl-N,N-dimethylpyridine-3-carboxamide
SMILESCN(C)C(=O)c1cccnc1SNC(=O)c1cc2c(F)cc(N3CCC3)cc2o1
InChIInChI=1S/C20H19FN4O3S/c1-24(2)20(27)13-5-3-6-22-19(13)29-23-18(26)17-11-14-15(21)9-12(10-16(14)28-17)25-7-4-8-25/h3,5-6,9-11H,4,7-8H2,1-2H3,(H,23,26)
InChIKeyLLPIVTVICWBABC-UHFFFAOYSA-N
MW414.46 g/mol
LogP3.32
Rot. Bonds5

About 2-[[6-(azetidin-1-yl)-4-fluoro-1-benzofuran-2-carbonyl]amino]sulfanyl-N,N-dimethylpyridine-3-carboxamide

2-[[6-(azetidin-1-yl)-4-fluoro-1-benzofuran-2-carbonyl]amino]sulfanyl-N,N-dimethylpyridine-3-carboxamide (PubChem CID 167018634) has the molecular formula C20H19FN4O3S and a molecular weight of 414.46 g/mol. Its IUPAC name is 2-[[6-(azetidin-1-yl)-4-fluoro-1-benzofuran-2-carbonyl]amino]sulfanyl-N,N-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[6-(azetidin-1-yl)-4-fluoro-1-benzofuran-2-carbonyl]amino]sulfanyl-N,N-dimethylpyridine-3-carboxamide
PubChem CID167018634
Molecular FormulaC20H19FN4O3S
Molecular Weight414.46 g/mol
Exact Mass414.12
IUPAC Name2-[[6-(azetidin-1-yl)-4-fluoro-1-benzofuran-2-carbonyl]amino]sulfanyl-N,N-dimethylpyridine-3-carboxamide
SMILESCN(C)C(=O)c1cccnc1SNC(=O)c1cc2c(F)cc(N3CCC3)cc2o1
InChIInChI=1S/C20H19FN4O3S/c1-24(2)20(27)13-5-3-6-22-19(13)29-23-18(26)17-11-14-15(21)9-12(10-16(14)28-17)25-7-4-8-25/h3,5-6,9-11H,4,7-8H2,1-2H3,(H,23,26)
InChIKeyLLPIVTVICWBABC-UHFFFAOYSA-N
XLogP3.32
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[6-(azetidin-1-yl)-4-fluoro-1-benzofuran-2-carbonyl]amino]sulfanyl-N,N-dimethylpyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(azetidin-1-yl)-4-fluoro-N-(2-hydroxy-6-methylphenyl)sulfinyl-1-benzofuran-2-carboxamide
CID 167018608
6-(azetidin-1-yl)-4-fluoro-N-(3-hydroxynaphthalen-1-yl)sulfinyl-1-benzofuran-2-carboxamide
CID 167018613
6-(azetidin-1-yl)-N-(2,6-dipropoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide
CID 166595846
6-(2,2-dimethylazetidin-1-yl)-4-fluoro-N-(2-phenylphenyl)sulfanyl-1-benzofuran-2-carboxamide
CID 167018646
2-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
CID 136549310
N-[[2-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methyl]-2-methylsulfanylpyridine-3-carboxamide
CID 26402282
N,N-dimethyl-2-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
CID 3040781
N,N-dimethyl-2-[[4-methyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]pyridine-3-carboxamide
CID 71234270
2-(methylamino)-N-(4-piperidin-1-ylphenyl)pyridine-3-carboxamide
CID 84575067
N-(2-aminoethyl)-2-piperidin-1-ylpyridine-3-carboxamide;dihydrochloride
CID 119383900
3-(dimethylcarbamoyl)pyridine-2-sulfonyl fluoride
CID 139015622
2-(dimethylamino)-N-(4-piperidin-1-ylphenyl)pyridine-3-carboxamide
CID 110299290

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(azetidin-1-yl)-4-fluoro-1-benzofuran-2-carbonyl]amino]sulfanyl-N,N-dimethylpyridine-3-carboxamide?
The IUPAC name of 2-[[6-(azetidin-1-yl)-4-fluoro-1-benzofuran-2-carbonyl]amino]sulfanyl-N,N-dimethylpyridine-3-carboxamide (CID 167018634) is 2-[[6-(azetidin-1-yl)-4-fluoro-1-benzofuran-2-carbonyl]amino]sulfanyl-N,N-dimethylpyridine-3-carboxamide.
What is the SMILES notation for 2-[[6-(azetidin-1-yl)-4-fluoro-1-benzofuran-2-carbonyl]amino]sulfanyl-N,N-dimethylpyridine-3-carboxamide?
The canonical SMILES for 2-[[6-(azetidin-1-yl)-4-fluoro-1-benzofuran-2-carbonyl]amino]sulfanyl-N,N-dimethylpyridine-3-carboxamide is CN(C)C(=O)c1cccnc1SNC(=O)c1cc2c(F)cc(N3CCC3)cc2o1.
What is the InChIKey of 2-[[6-(azetidin-1-yl)-4-fluoro-1-benzofuran-2-carbonyl]amino]sulfanyl-N,N-dimethylpyridine-3-carboxamide?
The InChIKey is LLPIVTVICWBABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O3S/c1-24(2)20(27)13-5-3-6-22-19(13)29-23-18(26)17-11-14-15(21)9-12(10-16(14)28-17)25-7-4-8-25/h3,5-6,9-11H,4,7-8H2,1-2H3,(H,23,26).
What are the key properties of 2-[[6-(azetidin-1-yl)-4-fluoro-1-benzofuran-2-carbonyl]amino]sulfanyl-N,N-dimethylpyridine-3-carboxamide?
2-[[6-(azetidin-1-yl)-4-fluoro-1-benzofuran-2-carbonyl]amino]sulfanyl-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 414.46 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(azetidin-1-yl)-4-fluoro-1-benzofuran-2-carbonyl]amino]sulfanyl-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 167018634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).