2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide

C20H14N6OS2 — CID 121036605

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide
SMILESO=C(CSc1nc2ccccc2s1)Nc1ccc(-c2ccc3nncn3n2)cc1
InChIInChI=1S/C20H14N6OS2/c27-19(11-28-20-23-16-3-1-2-4-17(16)29-20)22-14-7-5-13(6-8-14)15-9-10-18-24-21-12-26(18)25-15/h1-10,12H,11H2,(H,22,27)
InChIKeyHPDRFFGLJFJMQD-UHFFFAOYSA-N
MW418.51 g/mol
LogP4.13
Rot. Bonds5

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide (PubChem CID 121036605) has the molecular formula C20H14N6OS2 and a molecular weight of 418.51 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide
PubChem CID121036605
Molecular FormulaC20H14N6OS2
Molecular Weight418.51 g/mol
Exact Mass418.07
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide
SMILESO=C(CSc1nc2ccccc2s1)Nc1ccc(-c2ccc3nncn3n2)cc1
InChIInChI=1S/C20H14N6OS2/c27-19(11-28-20-23-16-3-1-2-4-17(16)29-20)22-14-7-5-13(6-8-14)15-9-10-18-24-21-12-26(18)25-15/h1-10,12H,11H2,(H,22,27)
InChIKeyHPDRFFGLJFJMQD-UHFFFAOYSA-N
XLogP4.13
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-acetamidophenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 1348443
2-benzylsulfanyl-N-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide
CID 7532239
N-(4-acetylphenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 687281
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)acetamide
CID 35607833
N-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 7532323
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-phenylphenyl)butanamide
CID 7969044
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(butan-2-ylsulfamoyl)phenyl]acetamide
CID 43853404
3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoic acid
CID 742353
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-butoxyphenyl)acetamide
CID 3108323
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetamide
CID 55843004
N-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]naphthalene-1-carboxamide
CID 7532319
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-N-(4-fluorophenyl)acetamide
CID 2621082

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide (CID 121036605) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide is O=C(CSc1nc2ccccc2s1)Nc1ccc(-c2ccc3nncn3n2)cc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide?
The InChIKey is HPDRFFGLJFJMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N6OS2/c27-19(11-28-20-23-16-3-1-2-4-17(16)29-20)22-14-7-5-13(6-8-14)15-9-10-18-24-21-12-26(18)25-15/h1-10,12H,11H2,(H,22,27).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide has a molecular weight of 418.51 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide is sourced from PubChem (CID 121036605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).