2-benzylsulfanyl-N-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]acetamide

C22H19FN4OS2 — CID 25281893

IUPAC2-benzylsulfanyl-N-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]acetamide
SMILESCc1cc(NC(=O)CSCc2ccccc2)n(-c2nc(-c3ccc(F)cc3)cs2)n1
InChIInChI=1S/C22H19FN4OS2/c1-15-11-20(25-21(28)14-29-12-16-5-3-2-4-6-16)27(26-15)22-24-19(13-30-22)17-7-9-18(23)10-8-17/h2-11,13H,12,14H2,1H3,(H,25,28)
InChIKeyAHQACCNRIJXYHG-UHFFFAOYSA-N
MW438.55 g/mol
LogP5.32
Rot. Bonds7

About 2-benzylsulfanyl-N-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]acetamide

2-benzylsulfanyl-N-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]acetamide (PubChem CID 25281893) has the molecular formula C22H19FN4OS2 and a molecular weight of 438.55 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]acetamide
PubChem CID25281893
Molecular FormulaC22H19FN4OS2
Molecular Weight438.55 g/mol
Exact Mass438.10
IUPAC Name2-benzylsulfanyl-N-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]acetamide
SMILESCc1cc(NC(=O)CSCc2ccccc2)n(-c2nc(-c3ccc(F)cc3)cs2)n1
InChIInChI=1S/C22H19FN4OS2/c1-15-11-20(25-21(28)14-29-12-16-5-3-2-4-6-16)27(26-15)22-24-19(13-30-22)17-7-9-18(23)10-8-17/h2-11,13H,12,14H2,1H3,(H,25,28)
InChIKeyAHQACCNRIJXYHG-UHFFFAOYSA-N
XLogP5.32
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]acetamide?
The IUPAC name of 2-benzylsulfanyl-N-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]acetamide (CID 25281893) is 2-benzylsulfanyl-N-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]acetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]acetamide?
The canonical SMILES for 2-benzylsulfanyl-N-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]acetamide is Cc1cc(NC(=O)CSCc2ccccc2)n(-c2nc(-c3ccc(F)cc3)cs2)n1.
What is the InChIKey of 2-benzylsulfanyl-N-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]acetamide?
The InChIKey is AHQACCNRIJXYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4OS2/c1-15-11-20(25-21(28)14-29-12-16-5-3-2-4-6-16)27(26-15)22-24-19(13-30-22)17-7-9-18(23)10-8-17/h2-11,13H,12,14H2,1H3,(H,25,28).
What are the key properties of 2-benzylsulfanyl-N-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]acetamide?
2-benzylsulfanyl-N-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]acetamide has a molecular weight of 438.55 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]acetamide is sourced from PubChem (CID 25281893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).