2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide

C26H22ClN5O2S2 — CID 19733442

IUPAC2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)CSc4nnc(COc5ccc(Cl)cc5)n4C)cc3)sc2c1
InChIInChI=1S/C26H22ClN5O2S2/c1-16-3-12-21-22(13-16)36-25(29-21)17-4-8-19(9-5-17)28-24(33)15-35-26-31-30-23(32(26)2)14-34-20-10-6-18(27)7-11-20/h3-13H,14-15H2,1-2H3,(H,28,33)
InChIKeyIJQCJJMNNLZBFK-UHFFFAOYSA-N
MW536.08 g/mol
LogP6.36
Rot. Bonds8

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

2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide (PubChem CID 19733442) has the molecular formula C26H22ClN5O2S2 and a molecular weight of 536.08 g/mol. Its IUPAC name is 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
PubChem CID19733442
Molecular FormulaC26H22ClN5O2S2
Molecular Weight536.08 g/mol
Exact Mass535.09
IUPAC Name2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)CSc4nnc(COc5ccc(Cl)cc5)n4C)cc3)sc2c1
InChIInChI=1S/C26H22ClN5O2S2/c1-16-3-12-21-22(13-16)36-25(29-21)17-4-8-19(9-5-17)28-24(33)15-35-26-31-30-23(32(26)2)14-34-20-10-6-18(27)7-11-20/h3-13H,14-15H2,1-2H3,(H,28,33)
InChIKeyIJQCJJMNNLZBFK-UHFFFAOYSA-N
XLogP6.36
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.08
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 17305390
2-[[5-[(3,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 17270431
2-[[5-[(3,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 21165853
2-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 17305164
2-[[5-[(2,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 19643458
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[[4-methyl-5-[1-(3-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19636197
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 2355886
2-[[5-[(3,4-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 17304578
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 2338034
N-(4-chloro-2-methylphenyl)-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3386411
2-[[5-(5-ethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 19718532
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 2662806

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?
The IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide (CID 19733442) is 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide.
What is the SMILES notation for 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?
The canonical SMILES for 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide is Cc1ccc2nc(-c3ccc(NC(=O)CSc4nnc(COc5ccc(Cl)cc5)n4C)cc3)sc2c1.
What is the InChIKey of 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?
The InChIKey is IJQCJJMNNLZBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O2S2/c1-16-3-12-21-22(13-16)36-25(29-21)17-4-8-19(9-5-17)28-24(33)15-35-26-31-30-23(32(26)2)14-34-20-10-6-18(27)7-11-20/h3-13H,14-15H2,1-2H3,(H,28,33).
What are the key properties of 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide has a molecular weight of 536.08 g/mol, XLogP of 6.36, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide is sourced from PubChem (CID 19733442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).