4-methyl-2-[3-[(6-methylpyridazin-3-yl)oxymethyl]pyrrolidin-1-yl]-1,3-benzothiazole

C18H20N4OS — CID 163353159

IUPAC4-methyl-2-[3-[(6-methylpyridazin-3-yl)oxymethyl]pyrrolidin-1-yl]-1,3-benzothiazole
SMILESCc1ccc(OCC2CCN(c3nc4c(C)cccc4s3)C2)nn1
InChIInChI=1S/C18H20N4OS/c1-12-4-3-5-15-17(12)19-18(24-15)22-9-8-14(10-22)11-23-16-7-6-13(2)20-21-16/h3-7,14H,8-11H2,1-2H3
InChIKeyXILPCZGVQDWUSG-UHFFFAOYSA-N
MW340.45 g/mol
LogP3.61
Rot. Bonds4

About 4-methyl-2-[3-[(6-methylpyridazin-3-yl)oxymethyl]pyrrolidin-1-yl]-1,3-benzothiazole

4-methyl-2-[3-[(6-methylpyridazin-3-yl)oxymethyl]pyrrolidin-1-yl]-1,3-benzothiazole (PubChem CID 163353159) has the molecular formula C18H20N4OS and a molecular weight of 340.45 g/mol. Its IUPAC name is 4-methyl-2-[3-[(6-methylpyridazin-3-yl)oxymethyl]pyrrolidin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name4-methyl-2-[3-[(6-methylpyridazin-3-yl)oxymethyl]pyrrolidin-1-yl]-1,3-benzothiazole
PubChem CID163353159
Molecular FormulaC18H20N4OS
Molecular Weight340.45 g/mol
Exact Mass340.14
IUPAC Name4-methyl-2-[3-[(6-methylpyridazin-3-yl)oxymethyl]pyrrolidin-1-yl]-1,3-benzothiazole
SMILESCc1ccc(OCC2CCN(c3nc4c(C)cccc4s3)C2)nn1
InChIInChI=1S/C18H20N4OS/c1-12-4-3-5-15-17(12)19-18(24-15)22-9-8-14(10-22)11-23-16-7-6-13(2)20-21-16/h3-7,14H,8-11H2,1-2H3
InChIKeyXILPCZGVQDWUSG-UHFFFAOYSA-N
XLogP3.61
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-methoxy-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole
CID 171705378
(3aR,7aS)-5-(4-methyl-1,3-benzothiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine
CID 138018773
4-methoxy-2-[4-(pyrazin-2-yloxymethyl)piperidin-1-yl]-1,3-benzothiazole
CID 154581269
4-ethyl-2-[3-(fluoromethyl)pyrrolidin-1-yl]-1,3-benzothiazole
CID 163348320
5-methyl-2-[4-[(6-methyl-2-pyridinyl)oxymethyl]piperidin-1-yl]-1,3-thiazole
CID 171702160
[1-(4-ethoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]methanol
CID 154575671
2-methyl-6-[3-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]pyridine
CID 170363947
3-[[1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidin-3-yl]methoxy]-6-methylpyridazine
CID 163353167
ethane;4-(4-methyl-1,3-benzothiazol-2-yl)morpholine
CID 167513068
5-[3-[(6-tert-butylpyridazin-3-yl)oxymethyl]pyrrolidin-1-yl]-3-(methoxymethyl)-1,2,4-thiadiazole
CID 154575348
6-[1-(4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione
CID 138018779
1-(4-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidin-3-amine
CID 82191887

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-[(6-methylpyridazin-3-yl)oxymethyl]pyrrolidin-1-yl]-1,3-benzothiazole?
The IUPAC name of 4-methyl-2-[3-[(6-methylpyridazin-3-yl)oxymethyl]pyrrolidin-1-yl]-1,3-benzothiazole (CID 163353159) is 4-methyl-2-[3-[(6-methylpyridazin-3-yl)oxymethyl]pyrrolidin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 4-methyl-2-[3-[(6-methylpyridazin-3-yl)oxymethyl]pyrrolidin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 4-methyl-2-[3-[(6-methylpyridazin-3-yl)oxymethyl]pyrrolidin-1-yl]-1,3-benzothiazole is Cc1ccc(OCC2CCN(c3nc4c(C)cccc4s3)C2)nn1.
What is the InChIKey of 4-methyl-2-[3-[(6-methylpyridazin-3-yl)oxymethyl]pyrrolidin-1-yl]-1,3-benzothiazole?
The InChIKey is XILPCZGVQDWUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4OS/c1-12-4-3-5-15-17(12)19-18(24-15)22-9-8-14(10-22)11-23-16-7-6-13(2)20-21-16/h3-7,14H,8-11H2,1-2H3.
What are the key properties of 4-methyl-2-[3-[(6-methylpyridazin-3-yl)oxymethyl]pyrrolidin-1-yl]-1,3-benzothiazole?
4-methyl-2-[3-[(6-methylpyridazin-3-yl)oxymethyl]pyrrolidin-1-yl]-1,3-benzothiazole has a molecular weight of 340.45 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3-[(6-methylpyridazin-3-yl)oxymethyl]pyrrolidin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 163353159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).