[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 7-methoxy-2-methylquinoline-3-carboxylate

C26H25N3O4S — CID 16576190

IUPAC[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 7-methoxy-2-methylquinoline-3-carboxylate
SMILESCOc1ccc2cc(C(=O)OCC(=O)N3CCCC(c4nc5ccccc5s4)C3)c(C)nc2c1
InChIInChI=1S/C26H25N3O4S/c1-16-20(12-17-9-10-19(32-2)13-22(17)27-16)26(31)33-15-24(30)29-11-5-6-18(14-29)25-28-21-7-3-4-8-23(21)34-25/h3-4,7-10,12-13,18H,5-6,11,14-15H2,1-2H3
InChIKeyHRRAHTIUWQFTCG-UHFFFAOYSA-N
MW475.57 g/mol
LogP4.72
Rot. Bonds5

About [2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 7-methoxy-2-methylquinoline-3-carboxylate

[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 7-methoxy-2-methylquinoline-3-carboxylate (PubChem CID 16576190) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is [2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 7-methoxy-2-methylquinoline-3-carboxylate.

Molecular Properties

Compound Name[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 7-methoxy-2-methylquinoline-3-carboxylate
PubChem CID16576190
Molecular FormulaC26H25N3O4S
Molecular Weight475.57 g/mol
Exact Mass475.16
IUPAC Name[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 7-methoxy-2-methylquinoline-3-carboxylate
SMILESCOc1ccc2cc(C(=O)OCC(=O)N3CCCC(c4nc5ccccc5s4)C3)c(C)nc2c1
InChIInChI=1S/C26H25N3O4S/c1-16-20(12-17-9-10-19(32-2)13-22(17)27-16)26(31)33-15-24(30)29-11-5-6-18(14-29)25-28-21-7-3-4-8-23(21)34-25/h3-4,7-10,12-13,18H,5-6,11,14-15H2,1-2H3
InChIKeyHRRAHTIUWQFTCG-UHFFFAOYSA-N
XLogP4.72
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 7-methoxy-2-methylquinoline-3-carboxylate with MolForge

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Related Compounds

1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 8587379
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 17491736
[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 8646218
[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 9228925
[2-(2-methylmorpholin-4-yl)-2-oxoethyl] 7-methoxy-2-methylquinoline-3-carboxylate
CID 55479089
[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 9199772
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxyethanone
CID 40804818
[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 3,4-difluorobenzoate
CID 9490776
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone
CID 25345573
(5R)-3-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-(4-methoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 41183639
1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-bromophenoxy)ethanone
CID 42907224
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 40987840

Frequently Asked Questions

What is the IUPAC name of [2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 7-methoxy-2-methylquinoline-3-carboxylate?
The IUPAC name of [2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 7-methoxy-2-methylquinoline-3-carboxylate (CID 16576190) is [2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 7-methoxy-2-methylquinoline-3-carboxylate.
What is the SMILES notation for [2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 7-methoxy-2-methylquinoline-3-carboxylate?
The canonical SMILES for [2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 7-methoxy-2-methylquinoline-3-carboxylate is COc1ccc2cc(C(=O)OCC(=O)N3CCCC(c4nc5ccccc5s4)C3)c(C)nc2c1.
What is the InChIKey of [2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 7-methoxy-2-methylquinoline-3-carboxylate?
The InChIKey is HRRAHTIUWQFTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4S/c1-16-20(12-17-9-10-19(32-2)13-22(17)27-16)26(31)33-15-24(30)29-11-5-6-18(14-29)25-28-21-7-3-4-8-23(21)34-25/h3-4,7-10,12-13,18H,5-6,11,14-15H2,1-2H3.
What are the key properties of [2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 7-methoxy-2-methylquinoline-3-carboxylate?
[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 7-methoxy-2-methylquinoline-3-carboxylate has a molecular weight of 475.57 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 7-methoxy-2-methylquinoline-3-carboxylate is sourced from PubChem (CID 16576190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).