4-fluoro-6-(3-fluoroazetidin-1-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfanyl-1-benzofuran-2-carboxamide

C22H17F2N3O2S2 — CID 167018560

IUPAC4-fluoro-6-(3-fluoroazetidin-1-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfanyl-1-benzofuran-2-carboxamide
SMILESCc1nc(-c2ccc(SNC(=O)c3cc4c(F)cc(N5CC(F)C5)cc4o3)cc2)cs1
InChIInChI=1S/C22H17F2N3O2S2/c1-12-25-19(11-30-12)13-2-4-16(5-3-13)31-26-22(28)21-8-17-18(24)6-15(7-20(17)29-21)27-9-14(23)10-27/h2-8,11,14H,9-10H2,1H3,(H,26,28)
InChIKeyGZDHQVZHROBKIX-UHFFFAOYSA-N
MW457.53 g/mol
LogP5.60
Rot. Bonds5

About 4-fluoro-6-(3-fluoroazetidin-1-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfanyl-1-benzofuran-2-carboxamide

4-fluoro-6-(3-fluoroazetidin-1-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfanyl-1-benzofuran-2-carboxamide (PubChem CID 167018560) has the molecular formula C22H17F2N3O2S2 and a molecular weight of 457.53 g/mol. Its IUPAC name is 4-fluoro-6-(3-fluoroazetidin-1-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfanyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-6-(3-fluoroazetidin-1-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfanyl-1-benzofuran-2-carboxamide
PubChem CID167018560
Molecular FormulaC22H17F2N3O2S2
Molecular Weight457.53 g/mol
Exact Mass457.07
IUPAC Name4-fluoro-6-(3-fluoroazetidin-1-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfanyl-1-benzofuran-2-carboxamide
SMILESCc1nc(-c2ccc(SNC(=O)c3cc4c(F)cc(N5CC(F)C5)cc4o3)cc2)cs1
InChIInChI=1S/C22H17F2N3O2S2/c1-12-25-19(11-30-12)13-2-4-16(5-3-13)31-26-22(28)21-8-17-18(24)6-15(7-20(17)29-21)27-9-14(23)10-27/h2-8,11,14H,9-10H2,1H3,(H,26,28)
InChIKeyGZDHQVZHROBKIX-UHFFFAOYSA-N
XLogP5.60
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-6-(3-fluoroazetidin-1-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonyl-1-benzofuran-2-carboxamide
CID 166595667
5-bromo-2-fluoro-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 8534184
2-methyl-4-(4-methylsulfanylphenyl)-1,3-thiazole
CID 116967862
2,4,5-trifluoro-3-methoxy-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 122286618
N-hydroxy-4-(2-methyl-1,3-thiazol-4-yl)benzamide
CID 167927329
3-fluoro-4-methyl-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]benzamide
CID 25397907
3,5-difluoro-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]benzamide
CID 25397079
N-methyl-3-(2-methyl-1,3-thiazol-4-yl)benzamide
CID 70899033
4-amino-1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrrolidin-2-one
CID 168699991
2-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 60941008
N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-5-pyrrolidin-1-ylsulfonylfuran-2-carboxamide
CID 46404196
4-(3-chloro-4-fluorophenyl)-2-methyl-1,3-thiazole
CID 116967860

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-6-(3-fluoroazetidin-1-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfanyl-1-benzofuran-2-carboxamide?
The IUPAC name of 4-fluoro-6-(3-fluoroazetidin-1-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfanyl-1-benzofuran-2-carboxamide (CID 167018560) is 4-fluoro-6-(3-fluoroazetidin-1-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfanyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for 4-fluoro-6-(3-fluoroazetidin-1-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfanyl-1-benzofuran-2-carboxamide?
The canonical SMILES for 4-fluoro-6-(3-fluoroazetidin-1-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfanyl-1-benzofuran-2-carboxamide is Cc1nc(-c2ccc(SNC(=O)c3cc4c(F)cc(N5CC(F)C5)cc4o3)cc2)cs1.
What is the InChIKey of 4-fluoro-6-(3-fluoroazetidin-1-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfanyl-1-benzofuran-2-carboxamide?
The InChIKey is GZDHQVZHROBKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3O2S2/c1-12-25-19(11-30-12)13-2-4-16(5-3-13)31-26-22(28)21-8-17-18(24)6-15(7-20(17)29-21)27-9-14(23)10-27/h2-8,11,14H,9-10H2,1H3,(H,26,28).
What are the key properties of 4-fluoro-6-(3-fluoroazetidin-1-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfanyl-1-benzofuran-2-carboxamide?
4-fluoro-6-(3-fluoroazetidin-1-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfanyl-1-benzofuran-2-carboxamide has a molecular weight of 457.53 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-6-(3-fluoroazetidin-1-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfanyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 167018560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).