2-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]-1,3-thiazole

C25H30N4OS — CID 90148896

IUPAC2-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]-1,3-thiazole
SMILESCCc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(-c4nccs4)cc3)CC2)nc1
InChIInChI=1S/C25H30N4OS/c1-2-18-14-27-25(28-15-18)29-10-7-20(8-11-29)23-13-22(23)17-30-16-19-3-5-21(6-4-19)24-26-9-12-31-24/h3-6,9,12,14-15,20,22-23H,2,7-8,10-11,13,16-17H2,1H3/t22-,23+/m0/s1
InChIKeyXZJFOPMHYSEOSP-XZOQPEGZSA-N
MW434.61 g/mol
LogP5.23
Rot. Bonds8

About 2-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]-1,3-thiazole

2-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]-1,3-thiazole (PubChem CID 90148896) has the molecular formula C25H30N4OS and a molecular weight of 434.61 g/mol. Its IUPAC name is 2-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]-1,3-thiazole
PubChem CID90148896
Molecular FormulaC25H30N4OS
Molecular Weight434.61 g/mol
Exact Mass434.21
IUPAC Name2-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]-1,3-thiazole
SMILESCCc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(-c4nccs4)cc3)CC2)nc1
InChIInChI=1S/C25H30N4OS/c1-2-18-14-27-25(28-15-18)29-10-7-20(8-11-29)23-13-22(23)17-30-16-19-3-5-21(6-4-19)24-26-9-12-31-24/h3-6,9,12,14-15,20,22-23H,2,7-8,10-11,13,16-17H2,1H3/t22-,23+/m0/s1
InChIKeyXZJFOPMHYSEOSP-XZOQPEGZSA-N
XLogP5.23
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.61
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]-1,3-thiazole?
The IUPAC name of 2-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]-1,3-thiazole (CID 90148896) is 2-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]-1,3-thiazole.
What is the SMILES notation for 2-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]-1,3-thiazole?
The canonical SMILES for 2-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]-1,3-thiazole is CCc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(-c4nccs4)cc3)CC2)nc1.
What is the InChIKey of 2-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]-1,3-thiazole?
The InChIKey is XZJFOPMHYSEOSP-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H30N4OS/c1-2-18-14-27-25(28-15-18)29-10-7-20(8-11-29)23-13-22(23)17-30-16-19-3-5-21(6-4-19)24-26-9-12-31-24/h3-6,9,12,14-15,20,22-23H,2,7-8,10-11,13,16-17H2,1H3/t22-,23+/m0/s1.
What are the key properties of 2-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]-1,3-thiazole?
2-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]-1,3-thiazole has a molecular weight of 434.61 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]-1,3-thiazole is sourced from PubChem (CID 90148896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).