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

C21H19FN2O3S — CID 7360030

IUPAC1,3-benzothiazol-2-ylmethyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate
SMILESO=C(OCc1nc2ccccc2s1)C1CCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H19FN2O3S/c22-16-7-5-14(6-8-16)20(25)24-11-9-15(10-12-24)21(26)27-13-19-23-17-3-1-2-4-18(17)28-19/h1-8,15H,9-13H2
InChIKeyWQWGCVVZZGSKOH-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.03
Rot. Bonds4

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

1,3-benzothiazol-2-ylmethyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate (PubChem CID 7360030) has the molecular formula C21H19FN2O3S and a molecular weight of 398.46 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate
PubChem CID7360030
Molecular FormulaC21H19FN2O3S
Molecular Weight398.46 g/mol
Exact Mass398.11
IUPAC Name1,3-benzothiazol-2-ylmethyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate
SMILESO=C(OCc1nc2ccccc2s1)C1CCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H19FN2O3S/c22-16-7-5-14(6-8-16)20(25)24-11-9-15(10-12-24)21(26)27-13-19-23-17-3-1-2-4-18(17)28-19/h1-8,15H,9-13H2
InChIKeyWQWGCVVZZGSKOH-UHFFFAOYSA-N
XLogP4.03
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate (CID 7360030) is 1,3-benzothiazol-2-ylmethyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate is O=C(OCc1nc2ccccc2s1)C1CCN(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate?
The InChIKey is WQWGCVVZZGSKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O3S/c22-16-7-5-14(6-8-16)20(25)24-11-9-15(10-12-24)21(26)27-13-19-23-17-3-1-2-4-18(17)28-19/h1-8,15H,9-13H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate?
1,3-benzothiazol-2-ylmethyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate is sourced from PubChem (CID 7360030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).