N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide

C23H22N6OS2 — CID 42325964

IUPACN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
SMILESCc1nn(Cc2ccccc2)c(C)c1CNC(=O)CSc1nnc2sc3ccccc3n12
InChIInChI=1S/C23H22N6OS2/c1-15-18(16(2)28(27-15)13-17-8-4-3-5-9-17)12-24-21(30)14-31-22-25-26-23-29(22)19-10-6-7-11-20(19)32-23/h3-11H,12-14H2,1-2H3,(H,24,30)
InChIKeyXQHKLZRNJMRVSE-UHFFFAOYSA-N
MW462.60 g/mol
LogP4.21
Rot. Bonds7

About N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide

N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide (PubChem CID 42325964) has the molecular formula C23H22N6OS2 and a molecular weight of 462.60 g/mol. Its IUPAC name is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
PubChem CID42325964
Molecular FormulaC23H22N6OS2
Molecular Weight462.60 g/mol
Exact Mass462.13
IUPAC NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
SMILESCc1nn(Cc2ccccc2)c(C)c1CNC(=O)CSc1nnc2sc3ccccc3n12
InChIInChI=1S/C23H22N6OS2/c1-15-18(16(2)28(27-15)13-17-8-4-3-5-9-17)12-24-21(30)14-31-22-25-26-23-29(22)19-10-6-7-11-20(19)32-23/h3-11H,12-14H2,1-2H3,(H,24,30)
InChIKeyXQHKLZRNJMRVSE-UHFFFAOYSA-N
XLogP4.21
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24572126
N-butyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2612662
N-methyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 35717887
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24570344
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(1-propylimidazol-2-yl)sulfanylacetamide
CID 24571479
2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetohydrazide
CID 71575518
3-[5-[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 24572128
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24571160
2-amino-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide;hydrochloride
CID 119273855
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-quinolin-2-ylsulfanylacetamide
CID 41165001
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-methylphenyl)acetamide
CID 8944173
N-(3-methoxypropyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 35717885

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide?
The IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide (CID 42325964) is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide.
What is the SMILES notation for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide?
The canonical SMILES for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide is Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CSc1nnc2sc3ccccc3n12.
What is the InChIKey of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide?
The InChIKey is XQHKLZRNJMRVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6OS2/c1-15-18(16(2)28(27-15)13-17-8-4-3-5-9-17)12-24-21(30)14-31-22-25-26-23-29(22)19-10-6-7-11-20(19)32-23/h3-11H,12-14H2,1-2H3,(H,24,30).
What are the key properties of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide?
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide has a molecular weight of 462.60 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide is sourced from PubChem (CID 42325964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).