2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)acetamide

C26H25N7O2S — CID 31905556

IUPAC2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)acetamide
SMILESCOc1ccccc1-c1nnc(SCC(=O)Nc2c(C#N)c3c(n2-c2ccccc2)CCCC3)n1N
InChIInChI=1S/C26H25N7O2S/c1-35-22-14-8-6-12-19(22)25-30-31-26(33(25)28)36-16-23(34)29-24-20(15-27)18-11-5-7-13-21(18)32(24)17-9-3-2-4-10-17/h2-4,6,8-10,12,14H,5,7,11,13,16,28H2,1H3,(H,29,34)
InChIKeyGOCZPFXWLWAEBZ-UHFFFAOYSA-N
MW499.60 g/mol
LogP3.94
Rot. Bonds7

About 2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)acetamide

2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)acetamide (PubChem CID 31905556) has the molecular formula C26H25N7O2S and a molecular weight of 499.60 g/mol. Its IUPAC name is 2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)acetamide
PubChem CID31905556
Molecular FormulaC26H25N7O2S
Molecular Weight499.60 g/mol
Exact Mass499.18
IUPAC Name2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)acetamide
SMILESCOc1ccccc1-c1nnc(SCC(=O)Nc2c(C#N)c3c(n2-c2ccccc2)CCCC3)n1N
InChIInChI=1S/C26H25N7O2S/c1-35-22-14-8-6-12-19(22)25-30-31-26(33(25)28)36-16-23(34)29-24-20(15-27)18-11-5-7-13-21(18)32(24)17-9-3-2-4-10-17/h2-4,6,8-10,12,14H,5,7,11,13,16,28H2,1H3,(H,29,34)
InChIKeyGOCZPFXWLWAEBZ-UHFFFAOYSA-N
XLogP3.94
TPSA123.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)acetamide
CID 16591063
N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 31905935
N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 31905963
N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
CID 39537783
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)acetamide
CID 16599562
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-tert-butylphenyl)acetamide
CID 40621304
N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]acetamide
CID 36927302
N-(3-acetylphenyl)-2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2399177
N-(2-acetylphenyl)-2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2705874
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 2478967
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-benzylphenyl)acetamide
CID 2705866
2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 3167198

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)acetamide?
The IUPAC name of 2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)acetamide (CID 31905556) is 2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)acetamide is COc1ccccc1-c1nnc(SCC(=O)Nc2c(C#N)c3c(n2-c2ccccc2)CCCC3)n1N.
What is the InChIKey of 2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)acetamide?
The InChIKey is GOCZPFXWLWAEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O2S/c1-35-22-14-8-6-12-19(22)25-30-31-26(33(25)28)36-16-23(34)29-24-20(15-27)18-11-5-7-13-21(18)32(24)17-9-3-2-4-10-17/h2-4,6,8-10,12,14H,5,7,11,13,16,28H2,1H3,(H,29,34).
What are the key properties of 2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)acetamide?
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)acetamide has a molecular weight of 499.60 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)acetamide is sourced from PubChem (CID 31905556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).