2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide

C19H23N5O2S2 — CID 1315800

IUPAC2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1nccs1
InChIInChI=1S/C19H23N5O2S2/c1-4-24-16(11-26-15-7-5-14(6-8-15)13(2)3)22-23-19(24)28-12-17(25)21-18-20-9-10-27-18/h5-10,13H,4,11-12H2,1-3H3,(H,20,21,25)
InChIKeyXSCLUKWWPYTCFJ-UHFFFAOYSA-N
MW417.56 g/mol
LogP4.19
Rot. Bonds9

About 2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide

2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 1315800) has the molecular formula C19H23N5O2S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is 2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID1315800
Molecular FormulaC19H23N5O2S2
Molecular Weight417.56 g/mol
Exact Mass417.13
IUPAC Name2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1nccs1
InChIInChI=1S/C19H23N5O2S2/c1-4-24-16(11-26-15-7-5-14(6-8-15)13(2)3)22-23-19(24)28-12-17(25)21-18-20-9-10-27-18/h5-10,13H,4,11-12H2,1-3H3,(H,20,21,25)
InChIKeyXSCLUKWWPYTCFJ-UHFFFAOYSA-N
XLogP4.19
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-({5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl}sulfanyl)-N-(1,3-thiazol-2-yl)acetamide
CID 1276990
2-[[4-methyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 1021210
2-({5-[(2-isopropyl-5-methylphenoxy)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}thio)-N-1,3-thiazol-2-ylacetamide
CID 1021211
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-methoxyphenyl)-N-[(4-methyl-5-{[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]acetamide
CID 1797286
2-(2,6-dimethylphenoxy)-N-[[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]acetamide
CID 2188417
2-({4-ethyl-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(1,3-thiazol-2-yl)acetamide
CID 2213751
2-({4-ethyl-5-[(2-isopropyl-5-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(1,3-thiazol-2-yl)acetamide
CID 1021204
2-({5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-4H-1,2,4-triazol-3-yl}thio)-N-1,3-thiazol-2-ylacetamide
CID 1092731
2-{[4-ethyl-5-({[(4-methoxyphenyl)acetyl]amino}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(1,3-thiazol-2-yl)acetamide
CID 1797285

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (CID 1315800) is 2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1nccs1.
What is the InChIKey of 2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is XSCLUKWWPYTCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2S2/c1-4-24-16(11-26-15-7-5-14(6-8-15)13(2)3)22-23-19(24)28-12-17(25)21-18-20-9-10-27-18/h5-10,13H,4,11-12H2,1-3H3,(H,20,21,25).
What are the key properties of 2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 417.56 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 1315800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).