N-[5-methyl-4-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-[4-(trifluoromethyl)phenyl]acetamide

C28H24F3N3O3S2 — CID 90448728

IUPACN-[5-methyl-4-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccccc1S(=O)(=O)N1CCc2cc(-c3nc(NC(=O)Cc4ccc(C(F)(F)F)cc4)sc3C)ccc21
InChIInChI=1S/C28H24F3N3O3S2/c1-17-5-3-4-6-24(17)39(36,37)34-14-13-20-16-21(9-12-23(20)34)26-18(2)38-27(33-26)32-25(35)15-19-7-10-22(11-8-19)28(29,30)31/h3-12,16H,13-15H2,1-2H3,(H,32,33,35)
InChIKeyIGJSVQUXQXYOOU-UHFFFAOYSA-N
MW571.65 g/mol
LogP6.38
Rot. Bonds6

About N-[5-methyl-4-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-[4-(trifluoromethyl)phenyl]acetamide

N-[5-methyl-4-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 90448728) has the molecular formula C28H24F3N3O3S2 and a molecular weight of 571.65 g/mol. Its IUPAC name is N-[5-methyl-4-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[5-methyl-4-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID90448728
Molecular FormulaC28H24F3N3O3S2
Molecular Weight571.65 g/mol
Exact Mass571.12
IUPAC NameN-[5-methyl-4-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccccc1S(=O)(=O)N1CCc2cc(-c3nc(NC(=O)Cc4ccc(C(F)(F)F)cc4)sc3C)ccc21
InChIInChI=1S/C28H24F3N3O3S2/c1-17-5-3-4-6-24(17)39(36,37)34-14-13-20-16-21(9-12-23(20)34)26-18(2)38-27(33-26)32-25(35)15-19-7-10-22(11-8-19)28(29,30)31/h3-12,16H,13-15H2,1-2H3,(H,32,33,35)
InChIKeyIGJSVQUXQXYOOU-UHFFFAOYSA-N
XLogP6.38
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.65
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-4-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[5-methyl-4-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-[4-(trifluoromethyl)phenyl]acetamide (CID 90448728) is N-[5-methyl-4-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[5-methyl-4-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[5-methyl-4-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-[4-(trifluoromethyl)phenyl]acetamide is Cc1ccccc1S(=O)(=O)N1CCc2cc(-c3nc(NC(=O)Cc4ccc(C(F)(F)F)cc4)sc3C)ccc21.
What is the InChIKey of N-[5-methyl-4-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is IGJSVQUXQXYOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N3O3S2/c1-17-5-3-4-6-24(17)39(36,37)34-14-13-20-16-21(9-12-23(20)34)26-18(2)38-27(33-26)32-25(35)15-19-7-10-22(11-8-19)28(29,30)31/h3-12,16H,13-15H2,1-2H3,(H,32,33,35).
What are the key properties of N-[5-methyl-4-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?
N-[5-methyl-4-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 571.65 g/mol, XLogP of 6.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-4-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 90448728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).