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

C22H28N4O2S — CID 504445

IUPAC5-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2-propoxy-1,3-benzothiazole
SMILESCCCOc1nc2cc(OCCC3CCN(c4ccc(C)nn4)CC3)ccc2s1
InChIInChI=1S/C22H28N4O2S/c1-3-13-28-22-23-19-15-18(5-6-20(19)29-22)27-14-10-17-8-11-26(12-9-17)21-7-4-16(2)24-25-21/h4-7,15,17H,3,8-14H2,1-2H3
InChIKeyYVINMWVEMMRSEU-UHFFFAOYSA-N
MW412.56 g/mol
LogP4.87
Rot. Bonds8

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

5-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2-propoxy-1,3-benzothiazole (PubChem CID 504445) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is 5-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2-propoxy-1,3-benzothiazole.

Molecular Properties

Compound Name5-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2-propoxy-1,3-benzothiazole
PubChem CID504445
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Name5-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2-propoxy-1,3-benzothiazole
SMILESCCCOc1nc2cc(OCCC3CCN(c4ccc(C)nn4)CC3)ccc2s1
InChIInChI=1S/C22H28N4O2S/c1-3-13-28-22-23-19-15-18(5-6-20(19)29-22)27-14-10-17-8-11-26(12-9-17)21-7-4-16(2)24-25-21/h4-7,15,17H,3,8-14H2,1-2H3
InChIKeyYVINMWVEMMRSEU-UHFFFAOYSA-N
XLogP4.87
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2-propoxy-1,3-benzothiazole with MolForge

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Related Compounds

2-ethylsulfanyl-5-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-1,3-benzothiazole
CID 504444
3-ethoxy-6-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-1,2-benzoxazole
CID 504457
3-ethoxy-6-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2,1-benzoxazole;sulfuric acid
CID 67025069
2-methyl-6-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-1,2-benzoxazol-3-one
CID 58902198
5-[4-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]phenyl]-3-pentyl-1,2,4-oxadiazole
CID 15045185
3-ethoxy-6-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-1,2-benzoxazole;phosphoric acid
CID 67234865
5-[4-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]phenyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 15045183
6-[2-[1-(6-chloro-5-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2-ethoxy-1,3-benzoxazole
CID 504454
3-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]propan-1-ol
CID 19773570
3-[4-(bromomethyl)piperidin-1-yl]-6-methylpyridazine
CID 80670031
1-(6-methylpyridazin-3-yl)piperidin-4-amine
CID 61311173
(E)-N-ethoxy-1-[4-[2-[1-(6-phenylpyridazin-3-yl)piperidin-4-yl]ethoxy]phenyl]methanimine
CID 11820876

Frequently Asked Questions

What is the IUPAC name of 5-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2-propoxy-1,3-benzothiazole?
The IUPAC name of 5-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2-propoxy-1,3-benzothiazole (CID 504445) is 5-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2-propoxy-1,3-benzothiazole.
What is the SMILES notation for 5-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2-propoxy-1,3-benzothiazole?
The canonical SMILES for 5-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2-propoxy-1,3-benzothiazole is CCCOc1nc2cc(OCCC3CCN(c4ccc(C)nn4)CC3)ccc2s1.
What is the InChIKey of 5-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2-propoxy-1,3-benzothiazole?
The InChIKey is YVINMWVEMMRSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-3-13-28-22-23-19-15-18(5-6-20(19)29-22)27-14-10-17-8-11-26(12-9-17)21-7-4-16(2)24-25-21/h4-7,15,17H,3,8-14H2,1-2H3.
What are the key properties of 5-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2-propoxy-1,3-benzothiazole?
5-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2-propoxy-1,3-benzothiazole has a molecular weight of 412.56 g/mol, XLogP of 4.87, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2-propoxy-1,3-benzothiazole is sourced from PubChem (CID 504445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).