2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide

C22H21N5O3S2 — CID 2961202

IUPAC2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
SMILESCOc1ccc(OCc2nnc(SC(C)C(=O)Nc3nccs3)n2-c2ccccc2)cc1
InChIInChI=1S/C22H21N5O3S2/c1-15(20(28)24-21-23-12-13-31-21)32-22-26-25-19(27(22)16-6-4-3-5-7-16)14-30-18-10-8-17(29-2)9-11-18/h3-13,15H,14H2,1-2H3,(H,23,24,28)
InChIKeyBUEWVZNGPFMBOW-UHFFFAOYSA-N
MW467.58 g/mol
LogP4.43
Rot. Bonds9

About 2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide

2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 2961202) has the molecular formula C22H21N5O3S2 and a molecular weight of 467.58 g/mol. Its IUPAC name is 2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
PubChem CID2961202
Molecular FormulaC22H21N5O3S2
Molecular Weight467.58 g/mol
Exact Mass467.11
IUPAC Name2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
SMILESCOc1ccc(OCc2nnc(SC(C)C(=O)Nc3nccs3)n2-c2ccccc2)cc1
InChIInChI=1S/C22H21N5O3S2/c1-15(20(28)24-21-23-12-13-31-21)32-22-26-25-19(27(22)16-6-4-3-5-7-16)14-30-18-10-8-17(29-2)9-11-18/h3-13,15H,14H2,1-2H3,(H,23,24,28)
InChIKeyBUEWVZNGPFMBOW-UHFFFAOYSA-N
XLogP4.43
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.58
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-Cyclohexyl-2-{5-[2-(4-ethoxy-phenylamino)-thiazol-4-ylmethyl]-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl}-acetamide
CID 1165864
2-{5-[2-(4-Ethoxy-phenylamino)-thiazol-4-ylmethyl]-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl}-N,N-diethyl-acetamide
CID 1165874
2-({5-[(2,6-dimethylphenoxy)methyl]-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(1,3-thiazol-2-yl)acetamide
CID 1250175
2-[[5-[(3,4-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 1257553
2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 1296765
2-[4-(4-Methoxy-phenyl)-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-thiazol-2-yl-acetamide
CID 1373594
2-[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide
CID 2958637
2-[1-(4-ethoxyphenyl)imidazol-2-yl]sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 3236772
2-[(5-{2-[(2-methoxyphenyl)amino]-2-oxoethyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 3909990
2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 5309904
2-[5-(4,6-Dimethyl-pyrimidin-2-ylsulfanylmethyl)-4-(4-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-thiazol-2-yl-acetamide
CID 653678
2-((1-(4-ethoxyphenyl)-1H-imidazol-2-yl)thio)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 3237485

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of 2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide (CID 2961202) is 2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide is COc1ccc(OCc2nnc(SC(C)C(=O)Nc3nccs3)n2-c2ccccc2)cc1.
What is the InChIKey of 2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is BUEWVZNGPFMBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S2/c1-15(20(28)24-21-23-12-13-31-21)32-22-26-25-19(27(22)16-6-4-3-5-7-16)14-30-18-10-8-17(29-2)9-11-18/h3-13,15H,14H2,1-2H3,(H,23,24,28).
What are the key properties of 2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 467.58 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 2961202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).