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

C27H24FN5O2S2 — CID 17305390

IUPAC2-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
SMILESCCn1c(COc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C27H24FN5O2S2/c1-3-33-24(15-35-21-11-7-19(28)8-12-21)31-32-27(33)36-16-25(34)29-20-9-5-18(6-10-20)26-30-22-13-4-17(2)14-23(22)37-26/h4-14H,3,15-16H2,1-2H3,(H,29,34)
InChIKeyNJXXXNQHXUUSRP-UHFFFAOYSA-N
MW533.65 g/mol
LogP6.33
Rot. Bonds9

About 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

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 (PubChem CID 17305390) has the molecular formula C27H24FN5O2S2 and a molecular weight of 533.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
PubChem CID17305390
Molecular FormulaC27H24FN5O2S2
Molecular Weight533.65 g/mol
Exact Mass533.14
IUPAC Name2-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
SMILESCCn1c(COc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C27H24FN5O2S2/c1-3-33-24(15-35-21-11-7-19(28)8-12-21)31-32-27(33)36-16-25(34)29-20-9-5-18(6-10-20)26-30-22-13-4-17(2)14-23(22)37-26/h4-14H,3,15-16H2,1-2H3,(H,29,34)
InChIKeyNJXXXNQHXUUSRP-UHFFFAOYSA-N
XLogP6.33
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.65
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
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
N-(3,4-dimethylphenyl)-2-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633680
N-(4-chlorophenyl)-2-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633639
N-(4-butylphenyl)-2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3946572
2-[[5-[(3-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 21164717
2-[[5-[(3-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 17262966
N-(4-ethoxyphenyl)-2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3138532
2-(2,5-dimethylphenyl)sulfanyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 4553833
2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 1079677

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1.
What is the InChIKey of 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?
The InChIKey is NJXXXNQHXUUSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O2S2/c1-3-33-24(15-35-21-11-7-19(28)8-12-21)31-32-27(33)36-16-25(34)29-20-9-5-18(6-10-20)26-30-22-13-4-17(2)14-23(22)37-26/h4-14H,3,15-16H2,1-2H3,(H,29,34).
What are the key properties of 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?
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 has a molecular weight of 533.65 g/mol, XLogP of 6.33, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 17305390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).