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

C28H27N5O2S2 — CID 19636197

IUPACN-[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
SMILESCc1cccc(OC(C)c2nnc(SCC(=O)Nc3ccc(-c4nc5ccc(C)cc5s4)cc3)n2C)c1
InChIInChI=1S/C28H27N5O2S2/c1-17-6-5-7-22(14-17)35-19(3)26-31-32-28(33(26)4)36-16-25(34)29-21-11-9-20(10-12-21)27-30-23-13-8-18(2)15-24(23)37-27/h5-15,19H,16H2,1-4H3,(H,29,34)
InChIKeyHRVWRQYIEFFVQF-UHFFFAOYSA-N
MW529.69 g/mol
LogP6.58
Rot. Bonds8

About 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

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 (PubChem CID 19636197) has the molecular formula C28H27N5O2S2 and a molecular weight of 529.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID19636197
Molecular FormulaC28H27N5O2S2
Molecular Weight529.69 g/mol
Exact Mass529.16
IUPAC NameN-[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
SMILESCc1cccc(OC(C)c2nnc(SCC(=O)Nc3ccc(-c4nc5ccc(C)cc5s4)cc3)n2C)c1
InChIInChI=1S/C28H27N5O2S2/c1-17-6-5-7-22(14-17)35-19(3)26-31-32-28(33(26)4)36-16-25(34)29-21-11-9-20(10-12-21)27-30-23-13-8-18(2)15-24(23)37-27/h5-15,19H,16H2,1-4H3,(H,29,34)
InChIKeyHRVWRQYIEFFVQF-UHFFFAOYSA-N
XLogP6.58
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.69
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-methyl-5-[1-(3-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 19636139
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-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 19733442
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 2355886
N-(2,6-dimethylphenyl)-2-[[4-methyl-5-[1-(3-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19636155
2-(2,5-dimethylphenyl)sulfanyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 4553833
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 1496839
2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 17300532
2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 38667470
(3R)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-phenoxypentanamide
CID 9320052
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
methyl 4-(4-methoxyphenyl)-2-[[2-[[4-methyl-5-[1-(3-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19636137

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(OC(C)c2nnc(SCC(=O)Nc3ccc(-c4nc5ccc(C)cc5s4)cc3)n2C)c1.
What is the InChIKey of 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?
The InChIKey is HRVWRQYIEFFVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2S2/c1-17-6-5-7-22(14-17)35-19(3)26-31-32-28(33(26)4)36-16-25(34)29-21-11-9-20(10-12-21)27-30-23-13-8-18(2)15-24(23)37-27/h5-15,19H,16H2,1-4H3,(H,29,34).
What are the key properties of 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?
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 has a molecular weight of 529.69 g/mol, XLogP of 6.58, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 19636197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).