2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide

C22H26N4O2S — CID 24619367

IUPAC2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide
SMILESCc1ccc(/C=C/c2nc(SCC(=O)NC(CC(C)C)c3ccccc3)n[nH]2)o1
InChIInChI=1S/C22H26N4O2S/c1-15(2)13-19(17-7-5-4-6-8-17)23-21(27)14-29-22-24-20(25-26-22)12-11-18-10-9-16(3)28-18/h4-12,15,19H,13-14H2,1-3H3,(H,23,27)(H,24,25,26)/b12-11+
InChIKeyHLBMCTGNVFBSKR-VAWYXSNFSA-N
MW410.54 g/mol
LogP4.87
Rot. Bonds9

About 2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide

2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide (PubChem CID 24619367) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide
PubChem CID24619367
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide
SMILESCc1ccc(/C=C/c2nc(SCC(=O)NC(CC(C)C)c3ccccc3)n[nH]2)o1
InChIInChI=1S/C22H26N4O2S/c1-15(2)13-19(17-7-5-4-6-8-17)23-21(27)14-29-22-24-20(25-26-22)12-11-18-10-9-16(3)28-18/h4-12,15,19H,13-14H2,1-3H3,(H,23,27)(H,24,25,26)/b12-11+
InChIKeyHLBMCTGNVFBSKR-VAWYXSNFSA-N
XLogP4.87
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-methyl-1-phenylpropyl)-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55518681
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 8566256
2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
CID 39028041
N-carbamoyl-3-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 18269654
1-(3,4-difluorophenyl)-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 39028025
N-(1-methoxypropan-2-yl)-2-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17445617
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide
CID 134014689
6-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenanthridine
CID 18275467
2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 18145518
3-[1-(2-chlorophenyl)ethylsulfanyl]-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazole
CID 24619358
2-[1-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 18145501
N-[(1S)-3-methyl-1-phenylbutyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 8522482

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide?
The IUPAC name of 2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide (CID 24619367) is 2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide.
What is the SMILES notation for 2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide?
The canonical SMILES for 2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide is Cc1ccc(/C=C/c2nc(SCC(=O)NC(CC(C)C)c3ccccc3)n[nH]2)o1.
What is the InChIKey of 2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide?
The InChIKey is HLBMCTGNVFBSKR-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-15(2)13-19(17-7-5-4-6-8-17)23-21(27)14-29-22-24-20(25-26-22)12-11-18-10-9-16(3)28-18/h4-12,15,19H,13-14H2,1-3H3,(H,23,27)(H,24,25,26)/b12-11+.
What are the key properties of 2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide?
2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide has a molecular weight of 410.54 g/mol, XLogP of 4.87, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide is sourced from PubChem (CID 24619367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).