N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H22N6O2S2 — CID 55513071

IUPACN-(6-acetamido-1,3-benzothiazol-2-yl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2nc3ccc(NC(C)=O)cc3s2)nnc1-c1cccc(C)c1
InChIInChI=1S/C22H22N6O2S2/c1-4-28-20(15-7-5-6-13(2)10-15)26-27-22(28)31-12-19(30)25-21-24-17-9-8-16(23-14(3)29)11-18(17)32-21/h5-11H,4,12H2,1-3H3,(H,23,29)(H,24,25,30)
InChIKeyORKQVKQYVYQYAF-UHFFFAOYSA-N
MW466.59 g/mol
LogP4.57
Rot. Bonds7

About N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 55513071) has the molecular formula C22H22N6O2S2 and a molecular weight of 466.59 g/mol. Its IUPAC name is N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(6-acetamido-1,3-benzothiazol-2-yl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID55513071
Molecular FormulaC22H22N6O2S2
Molecular Weight466.59 g/mol
Exact Mass466.12
IUPAC NameN-(6-acetamido-1,3-benzothiazol-2-yl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2nc3ccc(NC(C)=O)cc3s2)nnc1-c1cccc(C)c1
InChIInChI=1S/C22H22N6O2S2/c1-4-28-20(15-7-5-6-13(2)10-15)26-27-22(28)31-12-19(30)25-21-24-17-9-8-16(23-14(3)29)11-18(17)32-21/h5-11H,4,12H2,1-3H3,(H,23,29)(H,24,25,30)
InChIKeyORKQVKQYVYQYAF-UHFFFAOYSA-N
XLogP4.57
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide 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

N-(1,3-benzothiazol-2-yl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19730046
N-(3-chloro-4-methylphenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27444425
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 2044735
methyl N-[4-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]carbamate
CID 55804829
N-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 71662396
N-(3,5-dichlorophenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2040423
2-[[5-(3-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 8708498
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide
CID 41382099
2-[[5-(3-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide
CID 92645362
N-[4-[2-(dimethylamino)ethyl]phenyl]-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 56500176
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-methylpyrazol-3-yl)acetamide
CID 51241716
2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 4023841

Frequently Asked Questions

What is the IUPAC name of N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 55513071) is N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(=O)Nc2nc3ccc(NC(C)=O)cc3s2)nnc1-c1cccc(C)c1.
What is the InChIKey of N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ORKQVKQYVYQYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2S2/c1-4-28-20(15-7-5-6-13(2)10-15)26-27-22(28)31-12-19(30)25-21-24-17-9-8-16(23-14(3)29)11-18(17)32-21/h5-11H,4,12H2,1-3H3,(H,23,29)(H,24,25,30).
What are the key properties of N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 466.59 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 55513071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).