1-[4-[[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]-3-methylphenyl]-N-methylmethanimine oxide

C24H29N5O2S — CID 142418739

IUPAC1-[4-[[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]-3-methylphenyl]-N-methylmethanimine oxide
SMILESCCc1cnc(N2CCC(c3nc(COc4ccc(/C=[N+](/C)[O-])cc4C)cs3)CC2)nc1
InChIInChI=1S/C24H29N5O2S/c1-4-18-12-25-24(26-13-18)29-9-7-20(8-10-29)23-27-21(16-32-23)15-31-22-6-5-19(11-17(22)2)14-28(3)30/h5-6,11-14,16,20H,4,7-10,15H2,1-3H3/b28-14-
InChIKeyKYSQVGGLQXQLNL-MUXKCCDJSA-N
MW451.60 g/mol
LogP4.33
Rot. Bonds7

About 1-[4-[[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]-3-methylphenyl]-N-methylmethanimine oxide

1-[4-[[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]-3-methylphenyl]-N-methylmethanimine oxide (PubChem CID 142418739) has the molecular formula C24H29N5O2S and a molecular weight of 451.60 g/mol. Its IUPAC name is 1-[4-[[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]-3-methylphenyl]-N-methylmethanimine oxide.

Molecular Properties

Compound Name1-[4-[[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]-3-methylphenyl]-N-methylmethanimine oxide
PubChem CID142418739
Molecular FormulaC24H29N5O2S
Molecular Weight451.60 g/mol
Exact Mass451.20
IUPAC Name1-[4-[[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]-3-methylphenyl]-N-methylmethanimine oxide
SMILESCCc1cnc(N2CCC(c3nc(COc4ccc(/C=[N+](/C)[O-])cc4C)cs3)CC2)nc1
InChIInChI=1S/C24H29N5O2S/c1-4-18-12-25-24(26-13-18)29-9-7-20(8-10-29)23-27-21(16-32-23)15-31-22-6-5-19(11-17(22)2)14-28(3)30/h5-6,11-14,16,20H,4,7-10,15H2,1-3H3/b28-14-
InChIKeyKYSQVGGLQXQLNL-MUXKCCDJSA-N
XLogP4.33
TPSA77.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.60
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]-3-fluorophenyl]-N-methylmethanimine
CID 142418782
2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[3-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole
CID 25024318
2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazole
CID 58317510
2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(trifluoromethylsulfanyl)phenoxy]methyl]-1,3-thiazole
CID 25024519
2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole;hydrobromide
CID 51347381
4-ethyl-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazole;4-(triazol-1-yl)phenol
CID 162008848
ethanesulfonic acid;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole
CID 51347382
N-diazenyl-N-[4-[[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]phenyl]ethanimidamide
CID 143718419
2-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole
CID 25025906
2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-N-oxo-1,3-thiazole-4-carboxamide
CID 134408671
N-diazenyl-N-[4-[[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]phenyl]methanimidamide
CID 143718385
bis(4-ethyl-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazole);ethyl 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazole-4-carboxylate;1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanethione;1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanone;methane
CID 158664040

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]-3-methylphenyl]-N-methylmethanimine oxide?
The IUPAC name of 1-[4-[[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]-3-methylphenyl]-N-methylmethanimine oxide (CID 142418739) is 1-[4-[[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]-3-methylphenyl]-N-methylmethanimine oxide.
What is the SMILES notation for 1-[4-[[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]-3-methylphenyl]-N-methylmethanimine oxide?
The canonical SMILES for 1-[4-[[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]-3-methylphenyl]-N-methylmethanimine oxide is CCc1cnc(N2CCC(c3nc(COc4ccc(/C=[N+](/C)[O-])cc4C)cs3)CC2)nc1.
What is the InChIKey of 1-[4-[[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]-3-methylphenyl]-N-methylmethanimine oxide?
The InChIKey is KYSQVGGLQXQLNL-MUXKCCDJSA-N. The full InChI is InChI=1S/C24H29N5O2S/c1-4-18-12-25-24(26-13-18)29-9-7-20(8-10-29)23-27-21(16-32-23)15-31-22-6-5-19(11-17(22)2)14-28(3)30/h5-6,11-14,16,20H,4,7-10,15H2,1-3H3/b28-14-.
What are the key properties of 1-[4-[[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]-3-methylphenyl]-N-methylmethanimine oxide?
1-[4-[[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]-3-methylphenyl]-N-methylmethanimine oxide has a molecular weight of 451.60 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]-3-methylphenyl]-N-methylmethanimine oxide is sourced from PubChem (CID 142418739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).