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

C19H18N4O2S2 — CID 985317

IUPACN-[2-(4-methoxyphenyl)ethyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
SMILESCOc1ccc(CCNC(=O)CSc2nnc3sc4ccccc4n23)cc1
InChIInChI=1S/C19H18N4O2S2/c1-25-14-8-6-13(7-9-14)10-11-20-17(24)12-26-18-21-22-19-23(18)15-4-2-3-5-16(15)27-19/h2-9H,10-12H2,1H3,(H,20,24)
InChIKeyVEMJUKRESRAROC-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.40
Rot. Bonds7

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

N-[2-(4-methoxyphenyl)ethyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide (PubChem CID 985317) has the molecular formula C19H18N4O2S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)ethyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
PubChem CID985317
Molecular FormulaC19H18N4O2S2
Molecular Weight398.51 g/mol
Exact Mass398.09
IUPAC NameN-[2-(4-methoxyphenyl)ethyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
SMILESCOc1ccc(CCNC(=O)CSc2nnc3sc4ccccc4n23)cc1
InChIInChI=1S/C19H18N4O2S2/c1-25-14-8-6-13(7-9-14)10-11-20-17(24)12-26-18-21-22-19-23(18)15-4-2-3-5-16(15)27-19/h2-9H,10-12H2,1H3,(H,20,24)
InChIKeyVEMJUKRESRAROC-UHFFFAOYSA-N
XLogP3.40
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide?
The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide (CID 985317) is N-[2-(4-methoxyphenyl)ethyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)ethyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide is COc1ccc(CCNC(=O)CSc2nnc3sc4ccccc4n23)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)ethyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide?
The InChIKey is VEMJUKRESRAROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S2/c1-25-14-8-6-13(7-9-14)10-11-20-17(24)12-26-18-21-22-19-23(18)15-4-2-3-5-16(15)27-19/h2-9H,10-12H2,1H3,(H,20,24).
What are the key properties of N-[2-(4-methoxyphenyl)ethyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide?
N-[2-(4-methoxyphenyl)ethyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide has a molecular weight of 398.51 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)ethyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide is sourced from PubChem (CID 985317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).