2-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-piperidin-1-ylsulfonylphenyl)acetamide

C30H30N6O3S2 — CID 135813516

IUPAC2-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccccc2)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C30H30N6O3S2/c1-21-14-15-26(27(18-21)41(38,39)35-16-8-3-9-17-35)32-28(37)20-40-30-34-33-29(36(30)22-10-4-2-5-11-22)24-19-31-25-13-7-6-12-23(24)25/h2,4-7,10-15,18-19,31H,3,8-9,16-17,20H2,1H3,(H,32,37)
InChIKeyMCLDXUBMDMSDBG-UHFFFAOYSA-N
MW586.74 g/mol
LogP5.63
Rot. Bonds8

About 2-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-piperidin-1-ylsulfonylphenyl)acetamide

2-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-piperidin-1-ylsulfonylphenyl)acetamide (PubChem CID 135813516) has the molecular formula C30H30N6O3S2 and a molecular weight of 586.74 g/mol. Its IUPAC name is 2-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-piperidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-piperidin-1-ylsulfonylphenyl)acetamide
PubChem CID135813516
Molecular FormulaC30H30N6O3S2
Molecular Weight586.74 g/mol
Exact Mass586.18
IUPAC Name2-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccccc2)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C30H30N6O3S2/c1-21-14-15-26(27(18-21)41(38,39)35-16-8-3-9-17-35)32-28(37)20-40-30-34-33-29(36(30)22-10-4-2-5-11-22)24-19-31-25-13-7-6-12-23(24)25/h2,4-7,10-15,18-19,31H,3,8-9,16-17,20H2,1H3,(H,32,37)
InChIKeyMCLDXUBMDMSDBG-UHFFFAOYSA-N
XLogP5.63
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.74
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methyl-2-piperidin-1-ylsulfonylphenyl)acetamide
CID 23936110
2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 135710409
2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 135710403
N-benzyl-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135710413
N-(3-acetylphenyl)-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135710399
N-(2-ethoxyphenyl)-2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4059356
2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-piperidin-1-ylsulfonylphenyl)acetamide
CID 23792755
2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 4570318
2-[[5-(1H-indol-3-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 3597795
N-(2-ethoxyphenyl)-2-[[5-(1H-indol-3-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4103726
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 4855900
2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 3524573

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-piperidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-piperidin-1-ylsulfonylphenyl)acetamide (CID 135813516) is 2-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-piperidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-piperidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-piperidin-1-ylsulfonylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccccc2)c(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of 2-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-piperidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is MCLDXUBMDMSDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O3S2/c1-21-14-15-26(27(18-21)41(38,39)35-16-8-3-9-17-35)32-28(37)20-40-30-34-33-29(36(30)22-10-4-2-5-11-22)24-19-31-25-13-7-6-12-23(24)25/h2,4-7,10-15,18-19,31H,3,8-9,16-17,20H2,1H3,(H,32,37).
What are the key properties of 2-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-piperidin-1-ylsulfonylphenyl)acetamide?
2-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-piperidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 586.74 g/mol, XLogP of 5.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-piperidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 135813516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).