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

C28H26N6O2S2 — CID 3138233

IUPAC2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
SMILESCCOc1ccc(NCc2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)n2-c2ccccc2)cc1
InChIInChI=1S/C28H26N6O2S2/c1-2-36-23-15-13-21(14-16-23)29-17-25-32-33-28(34(25)22-11-7-4-8-12-22)38-19-26(35)31-27-30-24(18-37-27)20-9-5-3-6-10-20/h3-16,18,29H,2,17,19H2,1H3,(H,30,31,35)
InChIKeyGFDCVRRWHGHWKV-UHFFFAOYSA-N
MW542.69 g/mol
LogP6.13
Rot. Bonds11

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

2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide (PubChem CID 3138233) has the molecular formula C28H26N6O2S2 and a molecular weight of 542.69 g/mol. Its IUPAC name is 2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
PubChem CID3138233
Molecular FormulaC28H26N6O2S2
Molecular Weight542.69 g/mol
Exact Mass542.16
IUPAC Name2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
SMILESCCOc1ccc(NCc2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)n2-c2ccccc2)cc1
InChIInChI=1S/C28H26N6O2S2/c1-2-36-23-15-13-21(14-16-23)29-17-25-32-33-28(34(25)22-11-7-4-8-12-22)38-19-26(35)31-27-30-24(18-37-27)20-9-5-3-6-10-20/h3-16,18,29H,2,17,19H2,1H3,(H,30,31,35)
InChIKeyGFDCVRRWHGHWKV-UHFFFAOYSA-N
XLogP6.13
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.69
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[5-(2-Methoxy-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(4-phenyl-thiazol-2-yl)-acetamide
CID 654599
2-[5-Benzyl-4-(4-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(5-ethyl-[1,3,4]thiadiazol-2-yl)-acetamide
CID 645970
2-{5-[2-(4-Ethoxy-phenylamino)-thiazol-4-ylmethyl]-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl}-N-(tetrahydro-furan-2-ylmethyl)-acetamide
CID 648493
N-(5-Ethyl-[1,3,4]thiadiazol-2-yl)-2-(4-phenyl-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 651199
2-(5,5-Dimethyl-5,6-dihydro-[1,2,4]triazolo[3,4-a]isoquinolin-3-ylsulfanyl)-N-(6-methoxy-benzothiazol-2-yl)-acetamide
CID 651271
2-{5-[(4-Methoxy-phenylamino)-methyl]-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl}-N-(4-phenyl-thiazol-2-yl)-acetamide
CID 1136046
N-(5-Ethyl-[1,3,4]thiadiazol-2-yl)-2-[5-(2-methoxy-phenyl)-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 1156487
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
[5-Benzylsulfanyl-4-(4-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylmethyl]-(4-methoxy-phenyl)-amine
CID 1170397
2-[4-(4-Methoxy-phenyl)-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-thiazol-2-yl-acetamide
CID 1373594
4-[[4-(4-Methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 2082525

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide (CID 3138233) is 2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide is CCOc1ccc(NCc2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)n2-c2ccccc2)cc1.
What is the InChIKey of 2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is GFDCVRRWHGHWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O2S2/c1-2-36-23-15-13-21(14-16-23)29-17-25-32-33-28(34(25)22-11-7-4-8-12-22)38-19-26(35)31-27-30-24(18-37-27)20-9-5-3-6-10-20/h3-16,18,29H,2,17,19H2,1H3,(H,30,31,35).
What are the key properties of 2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 542.69 g/mol, XLogP of 6.13, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 3138233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).