2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-fluoro-4-methylphenyl)acetamide

C22H21FN4O3S2 — CID 16898634

IUPAC2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-fluoro-4-methylphenyl)acetamide
SMILESCC(=O)Nc1cccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(C)c(F)c3)cs2)c1
InChIInChI=1S/C22H21FN4O3S2/c1-13-6-7-17(9-19(13)23)25-20(29)10-18-11-31-22(27-18)32-12-21(30)26-16-5-3-4-15(8-16)24-14(2)28/h3-9,11H,10,12H2,1-2H3,(H,24,28)(H,25,29)(H,26,30)
InChIKeyAAEYJKYNMJHSKC-UHFFFAOYSA-N
MW472.57 g/mol
LogP4.46
Rot. Bonds8

About 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-fluoro-4-methylphenyl)acetamide

2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-fluoro-4-methylphenyl)acetamide (PubChem CID 16898634) has the molecular formula C22H21FN4O3S2 and a molecular weight of 472.57 g/mol. Its IUPAC name is 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-fluoro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-fluoro-4-methylphenyl)acetamide
PubChem CID16898634
Molecular FormulaC22H21FN4O3S2
Molecular Weight472.57 g/mol
Exact Mass472.10
IUPAC Name2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-fluoro-4-methylphenyl)acetamide
SMILESCC(=O)Nc1cccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(C)c(F)c3)cs2)c1
InChIInChI=1S/C22H21FN4O3S2/c1-13-6-7-17(9-19(13)23)25-20(29)10-18-11-31-22(27-18)32-12-21(30)26-16-5-3-4-15(8-16)24-14(2)28/h3-9,11H,10,12H2,1-2H3,(H,24,28)(H,25,29)(H,26,30)
InChIKeyAAEYJKYNMJHSKC-UHFFFAOYSA-N
XLogP4.46
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-fluoro-4-methylphenyl)acetamide?
The IUPAC name of 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-fluoro-4-methylphenyl)acetamide (CID 16898634) is 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-fluoro-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-fluoro-4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-fluoro-4-methylphenyl)acetamide is CC(=O)Nc1cccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(C)c(F)c3)cs2)c1.
What is the InChIKey of 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-fluoro-4-methylphenyl)acetamide?
The InChIKey is AAEYJKYNMJHSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3S2/c1-13-6-7-17(9-19(13)23)25-20(29)10-18-11-31-22(27-18)32-12-21(30)26-16-5-3-4-15(8-16)24-14(2)28/h3-9,11H,10,12H2,1-2H3,(H,24,28)(H,25,29)(H,26,30).
What are the key properties of 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-fluoro-4-methylphenyl)acetamide?
2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-fluoro-4-methylphenyl)acetamide has a molecular weight of 472.57 g/mol, XLogP of 4.46, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-fluoro-4-methylphenyl)acetamide is sourced from PubChem (CID 16898634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).