N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C24H26N6O2S2 — CID 41164831

IUPACN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1cccc(Nc2nnc(SCC(=O)NCc3c(C)nn(Cc4ccccc4)c3C)s2)c1
InChIInChI=1S/C24H26N6O2S2/c1-16-21(17(2)30(29-16)14-18-8-5-4-6-9-18)13-25-22(31)15-33-24-28-27-23(34-24)26-19-10-7-11-20(12-19)32-3/h4-12H,13-15H2,1-3H3,(H,25,31)(H,26,27)
InChIKeyWPHXCMALHCXSKC-UHFFFAOYSA-N
MW494.65 g/mol
LogP4.56
Rot. Bonds10

About N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 41164831) has the molecular formula C24H26N6O2S2 and a molecular weight of 494.65 g/mol. Its IUPAC name is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID41164831
Molecular FormulaC24H26N6O2S2
Molecular Weight494.65 g/mol
Exact Mass494.16
IUPAC NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1cccc(Nc2nnc(SCC(=O)NCc3c(C)nn(Cc4ccccc4)c3C)s2)c1
InChIInChI=1S/C24H26N6O2S2/c1-16-21(17(2)30(29-16)14-18-8-5-4-6-9-18)13-25-22(31)15-33-24-28-27-23(34-24)26-19-10-7-11-20(12-19)32-3/h4-12H,13-15H2,1-3H3,(H,25,31)(H,26,27)
InChIKeyWPHXCMALHCXSKC-UHFFFAOYSA-N
XLogP4.56
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.65
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(3-methoxyphenyl)methyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7377946
N-[(2-fluorophenyl)methyl]-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8970026
N-[(3-fluoro-4-methylphenyl)methyl]-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 41297615
2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 16518911
1-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-one
CID 2559461
N-[(2R)-butan-2-yl]-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2559260
2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 16518917
N-(4-bromophenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16518890
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24571160
N-(2,5-dimethylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7258965
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(3-methoxy-4-methylphenyl)acetamide
CID 51278295
2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 7257922

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 41164831) is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is COc1cccc(Nc2nnc(SCC(=O)NCc3c(C)nn(Cc4ccccc4)c3C)s2)c1.
What is the InChIKey of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is WPHXCMALHCXSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2S2/c1-16-21(17(2)30(29-16)14-18-8-5-4-6-9-18)13-25-22(31)15-33-24-28-27-23(34-24)26-19-10-7-11-20(12-19)32-3/h4-12H,13-15H2,1-3H3,(H,25,31)(H,26,27).
What are the key properties of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 494.65 g/mol, XLogP of 4.56, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 41164831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).