N,N-dimethyl-3-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]benzamide

C19H17N5O2S2 — CID 31083542

IUPACN,N-dimethyl-3-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]benzamide
SMILESCN(C)C(=O)c1cccc(NC(=O)CSc2nnc3sc4ccccc4n23)c1
InChIInChI=1S/C19H17N5O2S2/c1-23(2)17(26)12-6-5-7-13(10-12)20-16(25)11-27-18-21-22-19-24(18)14-8-3-4-9-15(14)28-19/h3-10H,11H2,1-2H3,(H,20,25)
InChIKeyYBTJPFYNTQSQDQ-UHFFFAOYSA-N
MW411.51 g/mol
LogP3.38
Rot. Bonds5

About N,N-dimethyl-3-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]benzamide

N,N-dimethyl-3-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]benzamide (PubChem CID 31083542) has the molecular formula C19H17N5O2S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is N,N-dimethyl-3-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]benzamide
PubChem CID31083542
Molecular FormulaC19H17N5O2S2
Molecular Weight411.51 g/mol
Exact Mass411.08
IUPAC NameN,N-dimethyl-3-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]benzamide
SMILESCN(C)C(=O)c1cccc(NC(=O)CSc2nnc3sc4ccccc4n23)c1
InChIInChI=1S/C19H17N5O2S2/c1-23(2)17(26)12-6-5-7-13(10-12)20-16(25)11-27-18-21-22-19-24(18)14-8-3-4-9-15(14)28-19/h3-10H,11H2,1-2H3,(H,20,25)
InChIKeyYBTJPFYNTQSQDQ-UHFFFAOYSA-N
XLogP3.38
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 5-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]benzene-1,3-dicarboxylate
CID 2383607
N-methyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 35717887
N-(2,6-difluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 982625
2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetohydrazide
CID 71575518
N-butyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2612662
N-(methylcarbamoyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 736625
N-(2,4-difluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2612821
N-(2-methoxy-5-methylphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2612814
N-(3-methoxypropyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 35717885
3-[[2-(2-bromophenyl)sulfanylacetyl]amino]-N,N-dimethylbenzamide
CID 35309767
N-cyclopropyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2612839
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,N-dimethyl-3-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]benzamide?
The IUPAC name of N,N-dimethyl-3-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]benzamide (CID 31083542) is N,N-dimethyl-3-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]benzamide.
What is the SMILES notation for N,N-dimethyl-3-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]benzamide?
The canonical SMILES for N,N-dimethyl-3-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]benzamide is CN(C)C(=O)c1cccc(NC(=O)CSc2nnc3sc4ccccc4n23)c1.
What is the InChIKey of N,N-dimethyl-3-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]benzamide?
The InChIKey is YBTJPFYNTQSQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2S2/c1-23(2)17(26)12-6-5-7-13(10-12)20-16(25)11-27-18-21-22-19-24(18)14-8-3-4-9-15(14)28-19/h3-10H,11H2,1-2H3,(H,20,25).
What are the key properties of N,N-dimethyl-3-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]benzamide?
N,N-dimethyl-3-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]benzamide has a molecular weight of 411.51 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]benzamide is sourced from PubChem (CID 31083542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).