2-[[4-(3,3-dimethylbutanoyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]-2,2-difluoro-N-methyl-N-phenylacetamide

C21H22F2N4O2S2 — CID 138467808

IUPAC2-[[4-(3,3-dimethylbutanoyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]-2,2-difluoro-N-methyl-N-phenylacetamide
SMILESCN(C(=O)C(F)(F)Sc1nnc(-c2ccsc2)n1C(=O)CC(C)(C)C)c1ccccc1
InChIInChI=1S/C21H22F2N4O2S2/c1-20(2,3)12-16(28)27-17(14-10-11-30-13-14)24-25-19(27)31-21(22,23)18(29)26(4)15-8-6-5-7-9-15/h5-11,13H,12H2,1-4H3
InChIKeyKVQCXGBCTBSJIY-UHFFFAOYSA-N
MW464.56 g/mol
LogP5.43
Rot. Bonds6

About 2-[[4-(3,3-dimethylbutanoyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]-2,2-difluoro-N-methyl-N-phenylacetamide

2-[[4-(3,3-dimethylbutanoyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]-2,2-difluoro-N-methyl-N-phenylacetamide (PubChem CID 138467808) has the molecular formula C21H22F2N4O2S2 and a molecular weight of 464.56 g/mol. Its IUPAC name is 2-[[4-(3,3-dimethylbutanoyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]-2,2-difluoro-N-methyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[[4-(3,3-dimethylbutanoyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]-2,2-difluoro-N-methyl-N-phenylacetamide
PubChem CID138467808
Molecular FormulaC21H22F2N4O2S2
Molecular Weight464.56 g/mol
Exact Mass464.12
IUPAC Name2-[[4-(3,3-dimethylbutanoyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]-2,2-difluoro-N-methyl-N-phenylacetamide
SMILESCN(C(=O)C(F)(F)Sc1nnc(-c2ccsc2)n1C(=O)CC(C)(C)C)c1ccccc1
InChIInChI=1S/C21H22F2N4O2S2/c1-20(2,3)12-16(28)27-17(14-10-11-30-13-14)24-25-19(27)31-21(22,23)18(29)26(4)15-8-6-5-7-9-15/h5-11,13H,12H2,1-4H3
InChIKeyKVQCXGBCTBSJIY-UHFFFAOYSA-N
XLogP5.43
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.56
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,3-dimethylbutanoyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]-2,2-difluoro-N-methyl-N-phenylacetamide?
The IUPAC name of 2-[[4-(3,3-dimethylbutanoyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]-2,2-difluoro-N-methyl-N-phenylacetamide (CID 138467808) is 2-[[4-(3,3-dimethylbutanoyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]-2,2-difluoro-N-methyl-N-phenylacetamide.
What is the SMILES notation for 2-[[4-(3,3-dimethylbutanoyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]-2,2-difluoro-N-methyl-N-phenylacetamide?
The canonical SMILES for 2-[[4-(3,3-dimethylbutanoyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]-2,2-difluoro-N-methyl-N-phenylacetamide is CN(C(=O)C(F)(F)Sc1nnc(-c2ccsc2)n1C(=O)CC(C)(C)C)c1ccccc1.
What is the InChIKey of 2-[[4-(3,3-dimethylbutanoyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]-2,2-difluoro-N-methyl-N-phenylacetamide?
The InChIKey is KVQCXGBCTBSJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O2S2/c1-20(2,3)12-16(28)27-17(14-10-11-30-13-14)24-25-19(27)31-21(22,23)18(29)26(4)15-8-6-5-7-9-15/h5-11,13H,12H2,1-4H3.
What are the key properties of 2-[[4-(3,3-dimethylbutanoyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]-2,2-difluoro-N-methyl-N-phenylacetamide?
2-[[4-(3,3-dimethylbutanoyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]-2,2-difluoro-N-methyl-N-phenylacetamide has a molecular weight of 464.56 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,3-dimethylbutanoyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]-2,2-difluoro-N-methyl-N-phenylacetamide is sourced from PubChem (CID 138467808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).