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

C21H28N6O2S2 — CID 1165874

IUPAC2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
SMILESCCOc1ccc(Nc2nc(Cc3nnc(SCC(=O)N(CC)CC)n3C)cs2)cc1
InChIInChI=1S/C21H28N6O2S2/c1-5-27(6-2)19(28)14-31-21-25-24-18(26(21)4)12-16-13-30-20(23-16)22-15-8-10-17(11-9-15)29-7-3/h8-11,13H,5-7,12,14H2,1-4H3,(H,22,23)
InChIKeyAHTAJCMQJMNEES-UHFFFAOYSA-N
MW460.63 g/mol
LogP3.97
Rot. Bonds11

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

2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide (PubChem CID 1165874) has the molecular formula C21H28N6O2S2 and a molecular weight of 460.63 g/mol. Its IUPAC name is 2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
PubChem CID1165874
Molecular FormulaC21H28N6O2S2
Molecular Weight460.63 g/mol
Exact Mass460.17
IUPAC Name2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
SMILESCCOc1ccc(Nc2nc(Cc3nnc(SCC(=O)N(CC)CC)n3C)cs2)cc1
InChIInChI=1S/C21H28N6O2S2/c1-5-27(6-2)19(28)14-31-21-25-24-18(26(21)4)12-16-13-30-20(23-16)22-15-8-10-17(11-9-15)29-7-3/h8-11,13H,5-7,12,14H2,1-4H3,(H,22,23)
InChIKeyAHTAJCMQJMNEES-UHFFFAOYSA-N
XLogP3.97
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.63
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

2-[[4-ethyl-5-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3231537
2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 647410
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3-thiazol-2-amine
CID 18775053
2-(2-anilino-1,3-thiazol-4-yl)-N-(4-ethoxyphenyl)acetamide
CID 27377773
2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 662490
2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-methylacetamide
CID 63313324
2-(4-ethoxyanilino)-N-propyl-1,3-thiazole-4-carboxamide
CID 16954831
N-(4-ethoxyphenyl)-2-[4-ethyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 3527847
N-(4-ethoxyphenyl)-2-[[4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719246
2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 1154879
N-(4-ethoxyphenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1153655
2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 3157716

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide?
The IUPAC name of 2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide (CID 1165874) is 2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide?
The canonical SMILES for 2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide is CCOc1ccc(Nc2nc(Cc3nnc(SCC(=O)N(CC)CC)n3C)cs2)cc1.
What is the InChIKey of 2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide?
The InChIKey is AHTAJCMQJMNEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2S2/c1-5-27(6-2)19(28)14-31-21-25-24-18(26(21)4)12-16-13-30-20(23-16)22-15-8-10-17(11-9-15)29-7-3/h8-11,13H,5-7,12,14H2,1-4H3,(H,22,23).
What are the key properties of 2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide?
2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide has a molecular weight of 460.63 g/mol, XLogP of 3.97, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide is sourced from PubChem (CID 1165874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).