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

C21H29N5O3S — CID 100648215

IUPAC1-[4-hydroxy-4-[2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC(O)(c2csc(CN3CCN(c4ccccn4)CC3)n2)CC1
InChIInChI=1S/C21H29N5O3S/c1-29-15-20(27)26-8-5-21(28,6-9-26)17-16-30-19(23-17)14-24-10-12-25(13-11-24)18-4-2-3-7-22-18/h2-4,7,16,28H,5-6,8-15H2,1H3
InChIKeySFVGPYYBDLJNJR-UHFFFAOYSA-N
MW431.56 g/mol
LogP1.32
Rot. Bonds6

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

1-[4-hydroxy-4-[2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-methoxyethanone (PubChem CID 100648215) has the molecular formula C21H29N5O3S and a molecular weight of 431.56 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-methoxyethanone.

Molecular Properties

Compound Name1-[4-hydroxy-4-[2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-methoxyethanone
PubChem CID100648215
Molecular FormulaC21H29N5O3S
Molecular Weight431.56 g/mol
Exact Mass431.20
IUPAC Name1-[4-hydroxy-4-[2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC(O)(c2csc(CN3CCN(c4ccccn4)CC3)n2)CC1
InChIInChI=1S/C21H29N5O3S/c1-29-15-20(27)26-8-5-21(28,6-9-26)17-16-30-19(23-17)14-24-10-12-25(13-11-24)18-4-2-3-7-22-18/h2-4,7,16,28H,5-6,8-15H2,1H3
InChIKeySFVGPYYBDLJNJR-UHFFFAOYSA-N
XLogP1.32
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 51.32
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-methoxyethanone?
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-methoxyethanone (CID 100648215) is 1-[4-hydroxy-4-[2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-methoxyethanone.
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-methoxyethanone?
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-methoxyethanone is COCC(=O)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-methoxyethanone?
The InChIKey is SFVGPYYBDLJNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3S/c1-29-15-20(27)26-8-5-21(28,6-9-26)17-16-30-19(23-17)14-24-10-12-25(13-11-24)18-4-2-3-7-22-18/h2-4,7,16,28H,5-6,8-15H2,1H3.
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-methoxyethanone?
1-[4-hydroxy-4-[2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-methoxyethanone has a molecular weight of 431.56 g/mol, XLogP of 1.32, 6 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-methoxyethanone is sourced from PubChem (CID 100648215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).