N-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H26N6O3S — CID 24501302

IUPACN-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(=O)N1CCc2cc(NC(=O)CSc3nnc(COc4cc(C)cc(C)c4)n3N)ccc21
InChIInChI=1S/C23H26N6O3S/c1-14-8-15(2)10-19(9-14)32-12-21-26-27-23(29(21)24)33-13-22(31)25-18-4-5-20-17(11-18)6-7-28(20)16(3)30/h4-5,8-11H,6-7,12-13,24H2,1-3H3,(H,25,31)
InChIKeyTZSYFLZWYKAHOL-UHFFFAOYSA-N
MW466.57 g/mol
LogP2.83
Rot. Bonds7

About N-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 24501302) has the molecular formula C23H26N6O3S and a molecular weight of 466.57 g/mol. Its IUPAC name is N-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID24501302
Molecular FormulaC23H26N6O3S
Molecular Weight466.57 g/mol
Exact Mass466.18
IUPAC NameN-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(=O)N1CCc2cc(NC(=O)CSc3nnc(COc4cc(C)cc(C)c4)n3N)ccc21
InChIInChI=1S/C23H26N6O3S/c1-14-8-15(2)10-19(9-14)32-12-21-26-27-23(29(21)24)33-13-22(31)25-18-4-5-20-17(11-18)6-7-28(20)16(3)30/h4-5,8-11H,6-7,12-13,24H2,1-3H3,(H,25,31)
InChIKeyTZSYFLZWYKAHOL-UHFFFAOYSA-N
XLogP2.83
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylacetamide
CID 27996342
2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 27996301
2-[[4-amino-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 126210862
N-(1-acetyl-2,3-dihydroindol-5-yl)-2-(1-cyclopropylimidazol-2-yl)sulfanylacetamide
CID 17464984
N-(1-acetyl-2,3-dihydroindol-5-yl)-2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylacetamide
CID 18269767
2-[[5-[(3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 21165924
N-(1-acetyl-2,3-dihydroindol-5-yl)-2-[2-(2-amino-2-oxoethyl)sulfanylanilino]acetamide
CID 25380755
N-(1-acetyl-2,3-dihydroindol-5-yl)-2-tert-butylsulfanylacetamide
CID 29288915
N-(1-acetyl-2,3-dihydroindol-5-yl)pentanamide
CID 39952141
2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
CID 24501281
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 8614721
2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide
CID 24501353

Frequently Asked Questions

What is the IUPAC name of N-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 24501302) is N-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(=O)N1CCc2cc(NC(=O)CSc3nnc(COc4cc(C)cc(C)c4)n3N)ccc21.
What is the InChIKey of N-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is TZSYFLZWYKAHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3S/c1-14-8-15(2)10-19(9-14)32-12-21-26-27-23(29(21)24)33-13-22(31)25-18-4-5-20-17(11-18)6-7-28(20)16(3)30/h4-5,8-11H,6-7,12-13,24H2,1-3H3,(H,25,31).
What are the key properties of N-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 466.57 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 24501302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).