2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazole

C23H25N7OS — CID 58317510

IUPAC2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazole
SMILESCCc1cnc(N2CCC(c3nc(COc4ccc(-n5ccnn5)cc4)cs3)CC2)nc1
InChIInChI=1S/C23H25N7OS/c1-2-17-13-24-23(25-14-17)29-10-7-18(8-11-29)22-27-19(16-32-22)15-31-21-5-3-20(4-6-21)30-12-9-26-28-30/h3-6,9,12-14,16,18H,2,7-8,10-11,15H2,1H3
InChIKeyOEZUINZIWWLMOY-UHFFFAOYSA-N
MW447.57 g/mol
LogP4.04
Rot. Bonds7

About 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazole

2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazole (PubChem CID 58317510) has the molecular formula C23H25N7OS and a molecular weight of 447.57 g/mol. Its IUPAC name is 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazole
PubChem CID58317510
Molecular FormulaC23H25N7OS
Molecular Weight447.57 g/mol
Exact Mass447.18
IUPAC Name2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazole
SMILESCCc1cnc(N2CCC(c3nc(COc4ccc(-n5ccnn5)cc4)cs3)CC2)nc1
InChIInChI=1S/C23H25N7OS/c1-2-17-13-24-23(25-14-17)29-10-7-18(8-11-29)22-27-19(16-32-22)15-31-21-5-3-20(4-6-21)30-12-9-26-28-30/h3-6,9,12-14,16,18H,2,7-8,10-11,15H2,1H3
InChIKeyOEZUINZIWWLMOY-UHFFFAOYSA-N
XLogP4.04
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazole?
The IUPAC name of 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazole (CID 58317510) is 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazole?
The canonical SMILES for 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazole is CCc1cnc(N2CCC(c3nc(COc4ccc(-n5ccnn5)cc4)cs3)CC2)nc1.
What is the InChIKey of 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazole?
The InChIKey is OEZUINZIWWLMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7OS/c1-2-17-13-24-23(25-14-17)29-10-7-18(8-11-29)22-27-19(16-32-22)15-31-21-5-3-20(4-6-21)30-12-9-26-28-30/h3-6,9,12-14,16,18H,2,7-8,10-11,15H2,1H3.
What are the key properties of 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazole?
2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazole has a molecular weight of 447.57 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazole is sourced from PubChem (CID 58317510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).