4,7-dimethoxy-2-(4-thiomorpholin-4-ylpiperidin-1-yl)-1,3-benzothiazole

C18H25N3O2S2 — CID 171335848

IUPAC4,7-dimethoxy-2-(4-thiomorpholin-4-ylpiperidin-1-yl)-1,3-benzothiazole
SMILESCOc1ccc(OC)c2sc(N3CCC(N4CCSCC4)CC3)nc12
InChIInChI=1S/C18H25N3O2S2/c1-22-14-3-4-15(23-2)17-16(14)19-18(25-17)21-7-5-13(6-8-21)20-9-11-24-12-10-20/h3-4,13H,5-12H2,1-2H3
InChIKeyQZHANPYGDLKTBQ-UHFFFAOYSA-N
MW379.55 g/mol
LogP3.33
Rot. Bonds4

About 4,7-dimethoxy-2-(4-thiomorpholin-4-ylpiperidin-1-yl)-1,3-benzothiazole

4,7-dimethoxy-2-(4-thiomorpholin-4-ylpiperidin-1-yl)-1,3-benzothiazole (PubChem CID 171335848) has the molecular formula C18H25N3O2S2 and a molecular weight of 379.55 g/mol. Its IUPAC name is 4,7-dimethoxy-2-(4-thiomorpholin-4-ylpiperidin-1-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name4,7-dimethoxy-2-(4-thiomorpholin-4-ylpiperidin-1-yl)-1,3-benzothiazole
PubChem CID171335848
Molecular FormulaC18H25N3O2S2
Molecular Weight379.55 g/mol
Exact Mass379.14
IUPAC Name4,7-dimethoxy-2-(4-thiomorpholin-4-ylpiperidin-1-yl)-1,3-benzothiazole
SMILESCOc1ccc(OC)c2sc(N3CCC(N4CCSCC4)CC3)nc12
InChIInChI=1S/C18H25N3O2S2/c1-22-14-3-4-15(23-2)17-16(14)19-18(25-17)21-7-5-13(6-8-21)20-9-11-24-12-10-20/h3-4,13H,5-12H2,1-2H3
InChIKeyQZHANPYGDLKTBQ-UHFFFAOYSA-N
XLogP3.33
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4,7-dimethoxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-benzothiazole
CID 121081718
[1-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone
CID 165435704
4-methoxy-7-methyl-2-pyrrolidin-1-yl-1,3-benzothiazole
CID 3240926
2-[4-(4-chlorophenyl)piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole
CID 121081719
2-[1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]propan-2-ol
CID 172893515
1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N,N-dimethylpyrrolidine-3-carboxamide
CID 171705298
1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid
CID 52903711
4-methoxy-7-methyl-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole
CID 42476071
2-[4-(2-fluorophenyl)piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole
CID 121081717
[1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]methanol
CID 154580821
4,7-dimethoxy-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole
CID 171704465
2-[1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-5-cyclopropyl-1,3,4-oxadiazole
CID 163345039

Frequently Asked Questions

What is the IUPAC name of 4,7-dimethoxy-2-(4-thiomorpholin-4-ylpiperidin-1-yl)-1,3-benzothiazole?
The IUPAC name of 4,7-dimethoxy-2-(4-thiomorpholin-4-ylpiperidin-1-yl)-1,3-benzothiazole (CID 171335848) is 4,7-dimethoxy-2-(4-thiomorpholin-4-ylpiperidin-1-yl)-1,3-benzothiazole.
What is the SMILES notation for 4,7-dimethoxy-2-(4-thiomorpholin-4-ylpiperidin-1-yl)-1,3-benzothiazole?
The canonical SMILES for 4,7-dimethoxy-2-(4-thiomorpholin-4-ylpiperidin-1-yl)-1,3-benzothiazole is COc1ccc(OC)c2sc(N3CCC(N4CCSCC4)CC3)nc12.
What is the InChIKey of 4,7-dimethoxy-2-(4-thiomorpholin-4-ylpiperidin-1-yl)-1,3-benzothiazole?
The InChIKey is QZHANPYGDLKTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S2/c1-22-14-3-4-15(23-2)17-16(14)19-18(25-17)21-7-5-13(6-8-21)20-9-11-24-12-10-20/h3-4,13H,5-12H2,1-2H3.
What are the key properties of 4,7-dimethoxy-2-(4-thiomorpholin-4-ylpiperidin-1-yl)-1,3-benzothiazole?
4,7-dimethoxy-2-(4-thiomorpholin-4-ylpiperidin-1-yl)-1,3-benzothiazole has a molecular weight of 379.55 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethoxy-2-(4-thiomorpholin-4-ylpiperidin-1-yl)-1,3-benzothiazole is sourced from PubChem (CID 171335848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).