1,3-benzothiazol-2-ylmethyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate

C21H19N3O3S — CID 16593464

IUPAC1,3-benzothiazol-2-ylmethyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
SMILESO=C(OCc1nc2ccccc2s1)C1CCN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C21H19N3O3S/c25-20(26-13-19-22-16-6-2-4-8-18(16)28-19)14-9-11-24(12-10-14)21-23-15-5-1-3-7-17(15)27-21/h1-8,14H,9-13H2
InChIKeyCAWZLSVOKWMXOM-UHFFFAOYSA-N
MW393.47 g/mol
LogP4.40
Rot. Bonds4

About 1,3-benzothiazol-2-ylmethyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate

1,3-benzothiazol-2-ylmethyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate (PubChem CID 16593464) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
PubChem CID16593464
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name1,3-benzothiazol-2-ylmethyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
SMILESO=C(OCc1nc2ccccc2s1)C1CCN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C21H19N3O3S/c25-20(26-13-19-22-16-6-2-4-8-18(16)28-19)14-9-11-24(12-10-14)21-23-15-5-1-3-7-17(15)27-21/h1-8,14H,9-13H2
InChIKeyCAWZLSVOKWMXOM-UHFFFAOYSA-N
XLogP4.40
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2-chlorophenyl)methyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 46685004
1,3-benzothiazol-2-ylmethyl cyclobutanecarboxylate
CID 78760113
2-methylprop-2-enyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 78846667
3-methoxypropyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 60562732
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 46685006
1-(1,3-benzoxazol-2-yl)-N'-(cyclopropanecarbonyl)piperidine-4-carbohydrazide
CID 26025752
1,3-benzothiazol-2-ylmethyl 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 2546343
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 78846668
(4-phenylmethoxyphenyl) 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 16591321
N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(1,3-benzoxazol-2-yl)piperidine-4-carboxamide
CID 16599200
1,3-benzothiazol-2-ylmethyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 35129701
[(2R)-3-oxobutan-2-yl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 35738120

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate (CID 16593464) is 1,3-benzothiazol-2-ylmethyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate is O=C(OCc1nc2ccccc2s1)C1CCN(c2nc3ccccc3o2)CC1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate?
The InChIKey is CAWZLSVOKWMXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c25-20(26-13-19-22-16-6-2-4-8-18(16)28-19)14-9-11-24(12-10-14)21-23-15-5-1-3-7-17(15)27-21/h1-8,14H,9-13H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate?
1,3-benzothiazol-2-ylmethyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate has a molecular weight of 393.47 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate is sourced from PubChem (CID 16593464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).