2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide

C21H22N6OS2 — CID 46305646

IUPAC2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
SMILESCc1ccc2nc(NC(=O)C(C)n3c(N)nnc3SCCc3ccccc3)sc2c1
InChIInChI=1S/C21H22N6OS2/c1-13-8-9-16-17(12-13)30-20(23-16)24-18(28)14(2)27-19(22)25-26-21(27)29-11-10-15-6-4-3-5-7-15/h3-9,12,14H,10-11H2,1-2H3,(H2,22,25)(H,23,24,28)
InChIKeyZZOXGRIOXVZEJU-UHFFFAOYSA-N
MW438.58 g/mol
LogP4.31
Rot. Bonds7

About 2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide

2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide (PubChem CID 46305646) has the molecular formula C21H22N6OS2 and a molecular weight of 438.58 g/mol. Its IUPAC name is 2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
PubChem CID46305646
Molecular FormulaC21H22N6OS2
Molecular Weight438.58 g/mol
Exact Mass438.13
IUPAC Name2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
SMILESCc1ccc2nc(NC(=O)C(C)n3c(N)nnc3SCCc3ccccc3)sc2c1
InChIInChI=1S/C21H22N6OS2/c1-13-8-9-16-17(12-13)30-20(23-16)24-18(28)14(2)27-19(22)25-26-21(27)29-11-10-15-6-4-3-5-7-15/h3-9,12,14H,10-11H2,1-2H3,(H2,22,25)(H,23,24,28)
InChIKeyZZOXGRIOXVZEJU-UHFFFAOYSA-N
XLogP4.31
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide 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-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 46305808
2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)propanamide
CID 46305767
N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 682912
(2S)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide
CID 681042
3-methyl-N-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]butanamide
CID 56579379
1-benzyl-3-(6-methyl-1,3-benzothiazol-2-yl)urea
CID 42733059
benzyl N-[(2S)-1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 1035829
N-(6-methyl-1,3-benzothiazol-2-yl)-2-naphthalen-1-ylsulfanylacetamide
CID 9457701
[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-hydroxy-2-phenylacetate
CID 23828313
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 46305075
ethyl 2-[[2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 39774154
6-amino-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)heptanamide
CID 65293190

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide (CID 46305646) is 2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for 2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide is Cc1ccc2nc(NC(=O)C(C)n3c(N)nnc3SCCc3ccccc3)sc2c1.
What is the InChIKey of 2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is ZZOXGRIOXVZEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6OS2/c1-13-8-9-16-17(12-13)30-20(23-16)24-18(28)14(2)27-19(22)25-26-21(27)29-11-10-15-6-4-3-5-7-15/h3-9,12,14H,10-11H2,1-2H3,(H2,22,25)(H,23,24,28).
What are the key properties of 2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide?
2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 438.58 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 46305646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).