2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

C19H21N5OS2 — CID 649211

IUPAC2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)Nc3nc4c(s3)CCCC4)n2C)cc1
InChIInChI=1S/C19H21N5OS2/c1-12-7-9-13(10-8-12)17-22-23-19(24(17)2)26-11-16(25)21-18-20-14-5-3-4-6-15(14)27-18/h7-10H,3-6,11H2,1-2H3,(H,20,21,25)
InChIKeyIAOLTZWQSZNXCF-UHFFFAOYSA-N
MW399.55 g/mol
LogP3.86
Rot. Bonds5

About 2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 649211) has the molecular formula C19H21N5OS2 and a molecular weight of 399.55 g/mol. Its IUPAC name is 2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
PubChem CID649211
Molecular FormulaC19H21N5OS2
Molecular Weight399.55 g/mol
Exact Mass399.12
IUPAC Name2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)Nc3nc4c(s3)CCCC4)n2C)cc1
InChIInChI=1S/C19H21N5OS2/c1-12-7-9-13(10-8-12)17-22-23-19(24(17)2)26-11-16(25)21-18-20-14-5-3-4-6-15(14)27-18/h7-10H,3-6,11H2,1-2H3,(H,20,21,25)
InChIKeyIAOLTZWQSZNXCF-UHFFFAOYSA-N
XLogP3.86
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.55
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide with MolForge

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Related Compounds

N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 7254526
2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 3212524
methyl 2-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19730147
N-(4-methylphenyl)-2-[[4-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19722079
2-phenylsulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 2931402
N-(2,5-dimethylphenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3445729
2-(4-methoxyphenyl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 41320506
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
CID 7254584
N-(1,3-benzothiazol-2-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2197373
N-(4-methylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 783683
N-(2-bromophenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1163903
2-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3180978

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (CID 649211) is 2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is Cc1ccc(-c2nnc(SCC(=O)Nc3nc4c(s3)CCCC4)n2C)cc1.
What is the InChIKey of 2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is IAOLTZWQSZNXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5OS2/c1-12-7-9-13(10-8-12)17-22-23-19(24(17)2)26-11-16(25)21-18-20-14-5-3-4-6-15(14)27-18/h7-10H,3-6,11H2,1-2H3,(H,20,21,25).
What are the key properties of 2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 399.55 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 649211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).