1-[4-hydroxy-4-[2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-phenoxyethanone

C26H31N5O3S — CID 100628365

IUPAC1-[4-hydroxy-4-[2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCC(O)(c2csc(CN3CCN(c4ccccn4)CC3)n2)CC1
InChIInChI=1S/C26H31N5O3S/c32-25(19-34-21-6-2-1-3-7-21)31-12-9-26(33,10-13-31)22-20-35-24(28-22)18-29-14-16-30(17-15-29)23-8-4-5-11-27-23/h1-8,11,20,33H,9-10,12-19H2
InChIKeyAGOZLDXIDYEWFV-UHFFFAOYSA-N
MW493.63 g/mol
LogP2.75
Rot. Bonds7

About 1-[4-hydroxy-4-[2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-phenoxyethanone

1-[4-hydroxy-4-[2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-phenoxyethanone (PubChem CID 100628365) has the molecular formula C26H31N5O3S and a molecular weight of 493.63 g/mol. Its IUPAC name is 1-[4-hydroxy-4-[2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[4-hydroxy-4-[2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-phenoxyethanone
PubChem CID100628365
Molecular FormulaC26H31N5O3S
Molecular Weight493.63 g/mol
Exact Mass493.21
IUPAC Name1-[4-hydroxy-4-[2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCC(O)(c2csc(CN3CCN(c4ccccn4)CC3)n2)CC1
InChIInChI=1S/C26H31N5O3S/c32-25(19-34-21-6-2-1-3-7-21)31-12-9-26(33,10-13-31)22-20-35-24(28-22)18-29-14-16-30(17-15-29)23-8-4-5-11-27-23/h1-8,11,20,33H,9-10,12-19H2
InChIKeyAGOZLDXIDYEWFV-UHFFFAOYSA-N
XLogP2.75
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-4-[2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[4-hydroxy-4-[2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-phenoxyethanone (CID 100628365) is 1-[4-hydroxy-4-[2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[4-hydroxy-4-[2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[4-hydroxy-4-[2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-phenoxyethanone is O=C(COc1ccccc1)N1CCC(O)(c2csc(CN3CCN(c4ccccn4)CC3)n2)CC1.
What is the InChIKey of 1-[4-hydroxy-4-[2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-phenoxyethanone?
The InChIKey is AGOZLDXIDYEWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3S/c32-25(19-34-21-6-2-1-3-7-21)31-12-9-26(33,10-13-31)22-20-35-24(28-22)18-29-14-16-30(17-15-29)23-8-4-5-11-27-23/h1-8,11,20,33H,9-10,12-19H2.
What are the key properties of 1-[4-hydroxy-4-[2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-phenoxyethanone?
1-[4-hydroxy-4-[2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-phenoxyethanone has a molecular weight of 493.63 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-4-[2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 100628365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).