1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone

C22H24N4OS2 — CID 1189871

IUPAC1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
SMILESCc1cc(C(=O)CSc2nnc3sc4ccccc4n23)c(C)n1C1CCCCC1
InChIInChI=1S/C22H24N4OS2/c1-14-12-17(15(2)25(14)16-8-4-3-5-9-16)19(27)13-28-21-23-24-22-26(21)18-10-6-7-11-20(18)29-22/h6-7,10-12,16H,3-5,8-9,13H2,1-2H3
InChIKeyTXDDPEJQXRMBKU-UHFFFAOYSA-N
MW424.60 g/mol
LogP5.84
Rot. Bonds5

About 1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone

1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone (PubChem CID 1189871) has the molecular formula C22H24N4OS2 and a molecular weight of 424.60 g/mol. Its IUPAC name is 1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
PubChem CID1189871
Molecular FormulaC22H24N4OS2
Molecular Weight424.60 g/mol
Exact Mass424.14
IUPAC Name1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
SMILESCc1cc(C(=O)CSc2nnc3sc4ccccc4n23)c(C)n1C1CCCCC1
InChIInChI=1S/C22H24N4OS2/c1-14-12-17(15(2)25(14)16-8-4-3-5-9-16)19(27)13-28-21-23-24-22-26(21)18-10-6-7-11-20(18)29-22/h6-7,10-12,16H,3-5,8-9,13H2,1-2H3
InChIKeyTXDDPEJQXRMBKU-UHFFFAOYSA-N
XLogP5.84
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.60
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone?
The IUPAC name of 1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone (CID 1189871) is 1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone?
The canonical SMILES for 1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone is Cc1cc(C(=O)CSc2nnc3sc4ccccc4n23)c(C)n1C1CCCCC1.
What is the InChIKey of 1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone?
The InChIKey is TXDDPEJQXRMBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4OS2/c1-14-12-17(15(2)25(14)16-8-4-3-5-9-16)19(27)13-28-21-23-24-22-26(21)18-10-6-7-11-20(18)29-22/h6-7,10-12,16H,3-5,8-9,13H2,1-2H3.
What are the key properties of 1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone?
1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone has a molecular weight of 424.60 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone is sourced from PubChem (CID 1189871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).