2-ethylsulfanyl-5-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-1,3-benzothiazole

C21H26N4OS2 — CID 504444

IUPAC2-ethylsulfanyl-5-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-1,3-benzothiazole
SMILESCCSc1nc2cc(OCCC3CCN(c4ccc(C)nn4)CC3)ccc2s1
InChIInChI=1S/C21H26N4OS2/c1-3-27-21-22-18-14-17(5-6-19(18)28-21)26-13-10-16-8-11-25(12-9-16)20-7-4-15(2)23-24-20/h4-7,14,16H,3,8-13H2,1-2H3
InChIKeyPKRLEEGCCPLJAI-UHFFFAOYSA-N
MW414.60 g/mol
LogP5.19
Rot. Bonds7

About 2-ethylsulfanyl-5-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-1,3-benzothiazole

2-ethylsulfanyl-5-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-1,3-benzothiazole (PubChem CID 504444) has the molecular formula C21H26N4OS2 and a molecular weight of 414.60 g/mol. Its IUPAC name is 2-ethylsulfanyl-5-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-1,3-benzothiazole.

Molecular Properties

Compound Name2-ethylsulfanyl-5-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-1,3-benzothiazole
PubChem CID504444
Molecular FormulaC21H26N4OS2
Molecular Weight414.60 g/mol
Exact Mass414.15
IUPAC Name2-ethylsulfanyl-5-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-1,3-benzothiazole
SMILESCCSc1nc2cc(OCCC3CCN(c4ccc(C)nn4)CC3)ccc2s1
InChIInChI=1S/C21H26N4OS2/c1-3-27-21-22-18-14-17(5-6-19(18)28-21)26-13-10-16-8-11-25(12-9-16)20-7-4-15(2)23-24-20/h4-7,14,16H,3,8-13H2,1-2H3
InChIKeyPKRLEEGCCPLJAI-UHFFFAOYSA-N
XLogP5.19
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.60
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-5-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-1,3-benzothiazole?
The IUPAC name of 2-ethylsulfanyl-5-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-1,3-benzothiazole (CID 504444) is 2-ethylsulfanyl-5-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-1,3-benzothiazole.
What is the SMILES notation for 2-ethylsulfanyl-5-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-1,3-benzothiazole?
The canonical SMILES for 2-ethylsulfanyl-5-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-1,3-benzothiazole is CCSc1nc2cc(OCCC3CCN(c4ccc(C)nn4)CC3)ccc2s1.
What is the InChIKey of 2-ethylsulfanyl-5-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-1,3-benzothiazole?
The InChIKey is PKRLEEGCCPLJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4OS2/c1-3-27-21-22-18-14-17(5-6-19(18)28-21)26-13-10-16-8-11-25(12-9-16)20-7-4-15(2)23-24-20/h4-7,14,16H,3,8-13H2,1-2H3.
What are the key properties of 2-ethylsulfanyl-5-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-1,3-benzothiazole?
2-ethylsulfanyl-5-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-1,3-benzothiazole has a molecular weight of 414.60 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-5-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-1,3-benzothiazole is sourced from PubChem (CID 504444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).