[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate

C22H22FN3O5S2 — CID 55641015

IUPAC[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
SMILESO=C(OCc1csc(COc2ccc(F)cc2)n1)C1CCN(S(=O)(=O)c2cccnc2)CC1
InChIInChI=1S/C22H22FN3O5S2/c23-17-3-5-19(6-4-17)30-14-21-25-18(15-32-21)13-31-22(27)16-7-10-26(11-8-16)33(28,29)20-2-1-9-24-12-20/h1-6,9,12,15-16H,7-8,10-11,13-14H2
InChIKeyKVSDCUFMEXLHFI-UHFFFAOYSA-N
MW491.57 g/mol
LogP3.40
Rot. Bonds8

About [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate

[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate (PubChem CID 55641015) has the molecular formula C22H22FN3O5S2 and a molecular weight of 491.57 g/mol. Its IUPAC name is [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
PubChem CID55641015
Molecular FormulaC22H22FN3O5S2
Molecular Weight491.57 g/mol
Exact Mass491.10
IUPAC Name[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
SMILESO=C(OCc1csc(COc2ccc(F)cc2)n1)C1CCN(S(=O)(=O)c2cccnc2)CC1
InChIInChI=1S/C22H22FN3O5S2/c23-17-3-5-19(6-4-17)30-14-21-25-18(15-32-21)13-31-22(27)16-7-10-26(11-8-16)33(28,29)20-2-1-9-24-12-20/h1-6,9,12,15-16H,7-8,10-11,13-14H2
InChIKeyKVSDCUFMEXLHFI-UHFFFAOYSA-N
XLogP3.40
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate (CID 55641015) is [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate is O=C(OCc1csc(COc2ccc(F)cc2)n1)C1CCN(S(=O)(=O)c2cccnc2)CC1.
What is the InChIKey of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate?
The InChIKey is KVSDCUFMEXLHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O5S2/c23-17-3-5-19(6-4-17)30-14-21-25-18(15-32-21)13-31-22(27)16-7-10-26(11-8-16)33(28,29)20-2-1-9-24-12-20/h1-6,9,12,15-16H,7-8,10-11,13-14H2.
What are the key properties of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate?
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate has a molecular weight of 491.57 g/mol, XLogP of 3.40, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 55641015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).