N-propan-2-yl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide

C13H14N4OS2 — CID 2612650

IUPACN-propan-2-yl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
SMILESCC(C)NC(=O)CSc1nnc2sc3ccccc3n12
InChIInChI=1S/C13H14N4OS2/c1-8(2)14-11(18)7-19-12-15-16-13-17(12)9-5-3-4-6-10(9)20-13/h3-6,8H,7H2,1-2H3,(H,14,18)
InChIKeyADERHAIBIXYBGU-UHFFFAOYSA-N
MW306.42 g/mol
LogP2.56
Rot. Bonds4

About N-propan-2-yl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide

N-propan-2-yl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide (PubChem CID 2612650) has the molecular formula C13H14N4OS2 and a molecular weight of 306.42 g/mol. Its IUPAC name is N-propan-2-yl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-propan-2-yl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
PubChem CID2612650
Molecular FormulaC13H14N4OS2
Molecular Weight306.42 g/mol
Exact Mass306.06
IUPAC NameN-propan-2-yl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
SMILESCC(C)NC(=O)CSc1nnc2sc3ccccc3n12
InChIInChI=1S/C13H14N4OS2/c1-8(2)14-11(18)7-19-12-15-16-13-17(12)9-5-3-4-6-10(9)20-13/h3-6,8H,7H2,1-2H3,(H,14,18)
InChIKeyADERHAIBIXYBGU-UHFFFAOYSA-N
XLogP2.56
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.42
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzothiazol-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 4783568
N,N-dimethyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-3-ylsulfanyl)ethanamine
CID 888955
2-[5-(Benzothiazol-2-ylsulfanylmethyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-pyridin-2-ylmethyl-acetamide
CID 1629837
2-([1,2,4]Triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2383579
2-[[5-[(1,3-benzothiazol-2-ylthio)methyl]-4-methyl-1,2,4-triazol-3-yl]thio]-N-[2-(4-morpholinyl)ethyl]acetamide
CID 2920044
N-(1,3-benzothiazol-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 861214
2-({4-allyl-5-[(1,3-benzothiazol-2-ylthio)methyl]-4H-1,2,4-triazol-3-yl}thio)-N-benzylacetamide
CID 1632798
N-(1,3-benzothiazol-2-yl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide
CID 1966389
N,N-dimethyl-2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,9,11-pentaen-3-ylsulfanyl}acetamide
CID 2055475
N-(1,3-benzothiazol-2-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2165076
N-1,3-benzothiazol-2-yl-2-({5-[(ethylthio)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}thio)acetamide
CID 2233856
1-(2-Methyl-2,3-dihydroindol-1-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
CID 2931007

Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide?
The IUPAC name of N-propan-2-yl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide (CID 2612650) is N-propan-2-yl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide.
What is the SMILES notation for N-propan-2-yl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide?
The canonical SMILES for N-propan-2-yl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide is CC(C)NC(=O)CSc1nnc2sc3ccccc3n12.
What is the InChIKey of N-propan-2-yl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide?
The InChIKey is ADERHAIBIXYBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS2/c1-8(2)14-11(18)7-19-12-15-16-13-17(12)9-5-3-4-6-10(9)20-13/h3-6,8H,7H2,1-2H3,(H,14,18).
What are the key properties of N-propan-2-yl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide?
N-propan-2-yl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide has a molecular weight of 306.42 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide is sourced from PubChem (CID 2612650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).