(2S)-2-[[5-(1-benzofuran-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)propanamide

C22H20F2N4O2S — CID 51465841

IUPAC(2S)-2-[[5-(1-benzofuran-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)propanamide
SMILESCC(C)n1c(S[C@@H](C)C(=O)Nc2ccc(F)cc2F)nnc1-c1cc2ccccc2o1
InChIInChI=1S/C22H20F2N4O2S/c1-12(2)28-20(19-10-14-6-4-5-7-18(14)30-19)26-27-22(28)31-13(3)21(29)25-17-9-8-15(23)11-16(17)24/h4-13H,1-3H3,(H,25,29)/t13-/m0/s1
InChIKeyAFDZRLQAXJJADX-ZDUSSCGKSA-N
MW442.49 g/mol
LogP5.67
Rot. Bonds6

About (2S)-2-[[5-(1-benzofuran-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)propanamide

(2S)-2-[[5-(1-benzofuran-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)propanamide (PubChem CID 51465841) has the molecular formula C22H20F2N4O2S and a molecular weight of 442.49 g/mol. Its IUPAC name is (2S)-2-[[5-(1-benzofuran-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[5-(1-benzofuran-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)propanamide
PubChem CID51465841
Molecular FormulaC22H20F2N4O2S
Molecular Weight442.49 g/mol
Exact Mass442.13
IUPAC Name(2S)-2-[[5-(1-benzofuran-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)propanamide
SMILESCC(C)n1c(S[C@@H](C)C(=O)Nc2ccc(F)cc2F)nnc1-c1cc2ccccc2o1
InChIInChI=1S/C22H20F2N4O2S/c1-12(2)28-20(19-10-14-6-4-5-7-18(14)30-19)26-27-22(28)31-13(3)21(29)25-17-9-8-15(23)11-16(17)24/h4-13H,1-3H3,(H,25,29)/t13-/m0/s1
InChIKeyAFDZRLQAXJJADX-ZDUSSCGKSA-N
XLogP5.67
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.49
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[5-(1-benzofuran-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)propanamide with MolForge

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Related Compounds

2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 18773647
(2S)-N-(2,4-difluorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8889235
N-(2,4-difluorophenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51280586
N-(2,4-difluorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43884320
(2S)-2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 7339553
N-(2,4-difluorophenyl)-2-(1-methylbenzimidazol-2-yl)sulfanylpropanamide
CID 46630035
N-(2,4-difluorophenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51234496
N-(2,4-difluorophenyl)-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43014903
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-difluorophenyl)propanamide
CID 51235079
N-(2,4-difluorophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51234160
(2R)-2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
CID 92656713
N-(2,4-difluorophenyl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 84865788

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(1-benzofuran-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)propanamide?
The IUPAC name of (2S)-2-[[5-(1-benzofuran-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)propanamide (CID 51465841) is (2S)-2-[[5-(1-benzofuran-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[[5-(1-benzofuran-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)propanamide?
The canonical SMILES for (2S)-2-[[5-(1-benzofuran-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)propanamide is CC(C)n1c(S[C@@H](C)C(=O)Nc2ccc(F)cc2F)nnc1-c1cc2ccccc2o1.
What is the InChIKey of (2S)-2-[[5-(1-benzofuran-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)propanamide?
The InChIKey is AFDZRLQAXJJADX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H20F2N4O2S/c1-12(2)28-20(19-10-14-6-4-5-7-18(14)30-19)26-27-22(28)31-13(3)21(29)25-17-9-8-15(23)11-16(17)24/h4-13H,1-3H3,(H,25,29)/t13-/m0/s1.
What are the key properties of (2S)-2-[[5-(1-benzofuran-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)propanamide?
(2S)-2-[[5-(1-benzofuran-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)propanamide has a molecular weight of 442.49 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(1-benzofuran-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)propanamide is sourced from PubChem (CID 51465841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).