[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethoxy)benzoate

C25H23N3O4S2 — CID 16575693

IUPAC[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethoxy)benzoate
SMILESO=C(OCC(=O)N1CCCC(c2nc3ccccc3s2)C1)c1ccc(OCc2cscn2)cc1
InChIInChI=1S/C25H23N3O4S2/c29-23(28-11-3-4-18(12-28)24-27-21-5-1-2-6-22(21)34-24)14-32-25(30)17-7-9-20(10-8-17)31-13-19-15-33-16-26-19/h1-2,5-10,15-16,18H,3-4,11-14H2
InChIKeyCTKUEJIGTIFQPX-UHFFFAOYSA-N
MW493.61 g/mol
LogP4.89
Rot. Bonds7

About [2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethoxy)benzoate

[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethoxy)benzoate (PubChem CID 16575693) has the molecular formula C25H23N3O4S2 and a molecular weight of 493.61 g/mol. Its IUPAC name is [2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethoxy)benzoate.

Molecular Properties

Compound Name[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethoxy)benzoate
PubChem CID16575693
Molecular FormulaC25H23N3O4S2
Molecular Weight493.61 g/mol
Exact Mass493.11
IUPAC Name[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethoxy)benzoate
SMILESO=C(OCC(=O)N1CCCC(c2nc3ccccc3s2)C1)c1ccc(OCc2cscn2)cc1
InChIInChI=1S/C25H23N3O4S2/c29-23(28-11-3-4-18(12-28)24-27-21-5-1-2-6-22(21)34-24)14-32-25(30)17-7-9-20(10-8-17)31-13-19-15-33-16-26-19/h1-2,5-10,15-16,18H,3-4,11-14H2
InChIKeyCTKUEJIGTIFQPX-UHFFFAOYSA-N
XLogP4.89
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 9228925
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxyethanone
CID 40804818
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 8587379
[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 3,4-difluorobenzoate
CID 9490776
1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-bromophenoxy)ethanone
CID 42907224
[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 9199772
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(4-methylphenoxy)propan-1-one
CID 9232648
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,3-dihydro-1H-inden-5-yloxy)ethanone
CID 9235488
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone
CID 41291675
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-phenylphenoxy)ethanone
CID 41013766
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
CID 9233059
[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 8641353

Frequently Asked Questions

What is the IUPAC name of [2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethoxy)benzoate?
The IUPAC name of [2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethoxy)benzoate (CID 16575693) is [2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethoxy)benzoate.
What is the SMILES notation for [2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethoxy)benzoate?
The canonical SMILES for [2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethoxy)benzoate is O=C(OCC(=O)N1CCCC(c2nc3ccccc3s2)C1)c1ccc(OCc2cscn2)cc1.
What is the InChIKey of [2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethoxy)benzoate?
The InChIKey is CTKUEJIGTIFQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S2/c29-23(28-11-3-4-18(12-28)24-27-21-5-1-2-6-22(21)34-24)14-32-25(30)17-7-9-20(10-8-17)31-13-19-15-33-16-26-19/h1-2,5-10,15-16,18H,3-4,11-14H2.
What are the key properties of [2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethoxy)benzoate?
[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethoxy)benzoate has a molecular weight of 493.61 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethoxy)benzoate is sourced from PubChem (CID 16575693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).