N-(2-methylphenyl)-2-[propyl-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]acetamide

C22H23N5O2S2 — CID 30051052

IUPACN-(2-methylphenyl)-2-[propyl-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]acetamide
SMILESCCCN(CC(=O)Nc1ccccc1C)C(=O)CSc1nnc2sc3ccccc3n12
InChIInChI=1S/C22H23N5O2S2/c1-3-12-26(13-19(28)23-16-9-5-4-8-15(16)2)20(29)14-30-21-24-25-22-27(21)17-10-6-7-11-18(17)31-22/h4-11H,3,12-14H2,1-2H3,(H,23,28)
InChIKeyQDFPOAOVKUTROU-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.22
Rot. Bonds8

About N-(2-methylphenyl)-2-[propyl-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]acetamide

N-(2-methylphenyl)-2-[propyl-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]acetamide (PubChem CID 30051052) has the molecular formula C22H23N5O2S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is N-(2-methylphenyl)-2-[propyl-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]acetamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-2-[propyl-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]acetamide
PubChem CID30051052
Molecular FormulaC22H23N5O2S2
Molecular Weight453.59 g/mol
Exact Mass453.13
IUPAC NameN-(2-methylphenyl)-2-[propyl-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]acetamide
SMILESCCCN(CC(=O)Nc1ccccc1C)C(=O)CSc1nnc2sc3ccccc3n12
InChIInChI=1S/C22H23N5O2S2/c1-3-12-26(13-19(28)23-16-9-5-4-8-15(16)2)20(29)14-30-21-24-25-22-27(21)17-10-6-7-11-18(17)31-22/h4-11H,3,12-14H2,1-2H3,(H,23,28)
InChIKeyQDFPOAOVKUTROU-UHFFFAOYSA-N
XLogP4.22
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-methylphenyl)-2-[[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-propylamino]acetamide
CID 41425102
N-benzyl-N-ethyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 18073934
2-[[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-propylamino]-N-(2-methylphenyl)acetamide
CID 42374590
N-(2-methylphenyl)-2-[[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-propylamino]acetamide
CID 30060625
2-[[2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-propylamino]-N-(2-methylphenyl)acetamide
CID 42070616
N-methyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 35717887
2-[[2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-propylamino]-N-(2-methylphenyl)acetamide
CID 31979824
N-butyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2612662
2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetohydrazide
CID 71575518
2-amino-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylacetamide;hydrochloride
CID 119267479
N-(methylcarbamoyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 736625
N-methyl-N-phenyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2612803

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-2-[propyl-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]acetamide?
The IUPAC name of N-(2-methylphenyl)-2-[propyl-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]acetamide (CID 30051052) is N-(2-methylphenyl)-2-[propyl-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]acetamide.
What is the SMILES notation for N-(2-methylphenyl)-2-[propyl-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]acetamide?
The canonical SMILES for N-(2-methylphenyl)-2-[propyl-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]acetamide is CCCN(CC(=O)Nc1ccccc1C)C(=O)CSc1nnc2sc3ccccc3n12.
What is the InChIKey of N-(2-methylphenyl)-2-[propyl-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]acetamide?
The InChIKey is QDFPOAOVKUTROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S2/c1-3-12-26(13-19(28)23-16-9-5-4-8-15(16)2)20(29)14-30-21-24-25-22-27(21)17-10-6-7-11-18(17)31-22/h4-11H,3,12-14H2,1-2H3,(H,23,28).
What are the key properties of N-(2-methylphenyl)-2-[propyl-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]acetamide?
N-(2-methylphenyl)-2-[propyl-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]acetamide has a molecular weight of 453.59 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-2-[propyl-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]acetamide is sourced from PubChem (CID 30051052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).