N-(4-ethoxyphenyl)-2-[[4-ethyl-5-[3-(1H-indol-3-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H29N5O2S — CID 177375961

IUPACN-(4-ethoxyphenyl)-2-[[4-ethyl-5-[3-(1H-indol-3-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)CSc2nnc(CCCc3c[nH]c4ccccc34)n2CC)cc1
InChIInChI=1S/C25H29N5O2S/c1-3-30-23(11-7-8-18-16-26-22-10-6-5-9-21(18)22)28-29-25(30)33-17-24(31)27-19-12-14-20(15-13-19)32-4-2/h5-6,9-10,12-16,26H,3-4,7-8,11,17H2,1-2H3,(H,27,31)
InChIKeyAMEYQWMPUVJDNR-UHFFFAOYSA-N
MW463.61 g/mol
LogP5.08
Rot. Bonds11

About N-(4-ethoxyphenyl)-2-[[4-ethyl-5-[3-(1H-indol-3-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-ethoxyphenyl)-2-[[4-ethyl-5-[3-(1H-indol-3-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 177375961) has the molecular formula C25H29N5O2S and a molecular weight of 463.61 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[[4-ethyl-5-[3-(1H-indol-3-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[[4-ethyl-5-[3-(1H-indol-3-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID177375961
Molecular FormulaC25H29N5O2S
Molecular Weight463.61 g/mol
Exact Mass463.20
IUPAC NameN-(4-ethoxyphenyl)-2-[[4-ethyl-5-[3-(1H-indol-3-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)CSc2nnc(CCCc3c[nH]c4ccccc34)n2CC)cc1
InChIInChI=1S/C25H29N5O2S/c1-3-30-23(11-7-8-18-16-26-22-10-6-5-9-21(18)22)28-29-25(30)33-17-24(31)27-19-12-14-20(15-13-19)32-4-2/h5-6,9-10,12-16,26H,3-4,7-8,11,17H2,1-2H3,(H,27,31)
InChIKeyAMEYQWMPUVJDNR-UHFFFAOYSA-N
XLogP5.08
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.61
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-ethoxyphenyl)-2-[4-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 4540865
N-[2-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
CID 3490040
N-(4-ethoxyphenyl)-2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3138532
N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126166343
2-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide
CID 2975137
N-(4-ethoxyphenyl)-2-[4-ethyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 3283081
N-(4-ethoxyphenyl)-2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1316602
N-(4-bromophenyl)-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4605482
2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 135756645
2-[[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 2198125
3-(4-ethoxyanilino)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 109027444
N-(4-ethoxyphenyl)-2-[[4-ethyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3352293

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[[4-ethyl-5-[3-(1H-indol-3-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[[4-ethyl-5-[3-(1H-indol-3-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 177375961) is N-(4-ethoxyphenyl)-2-[[4-ethyl-5-[3-(1H-indol-3-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-[[4-ethyl-5-[3-(1H-indol-3-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[[4-ethyl-5-[3-(1H-indol-3-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCOc1ccc(NC(=O)CSc2nnc(CCCc3c[nH]c4ccccc34)n2CC)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[[4-ethyl-5-[3-(1H-indol-3-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is AMEYQWMPUVJDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2S/c1-3-30-23(11-7-8-18-16-26-22-10-6-5-9-21(18)22)28-29-25(30)33-17-24(31)27-19-12-14-20(15-13-19)32-4-2/h5-6,9-10,12-16,26H,3-4,7-8,11,17H2,1-2H3,(H,27,31).
What are the key properties of N-(4-ethoxyphenyl)-2-[[4-ethyl-5-[3-(1H-indol-3-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-ethoxyphenyl)-2-[[4-ethyl-5-[3-(1H-indol-3-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 463.61 g/mol, XLogP of 5.08, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-[[4-ethyl-5-[3-(1H-indol-3-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 177375961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).