1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1-ethylsulfonylpiperidin-3-yl)methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C28H39N5O5S — CID 147505343

IUPAC1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1-ethylsulfonylpiperidin-3-yl)methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCCS(=O)(=O)N1CCCC(Cc2nc(-c3cccc(OCC(O)CNC)c3)nc(-c3c(C)noc3C)c2C)C1
InChIInChI=1S/C28H39N5O5S/c1-6-39(35,36)33-12-8-9-21(16-33)13-25-18(2)27(26-19(3)32-38-20(26)4)31-28(30-25)22-10-7-11-24(14-22)37-17-23(34)15-29-5/h7,10-11,14,21,23,29,34H,6,8-9,12-13,15-17H2,1-5H3
InChIKeyFIFJZKNQGCHRPF-UHFFFAOYSA-N
MW557.72 g/mol
LogP3.29
Rot. Bonds11

About 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1-ethylsulfonylpiperidin-3-yl)methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1-ethylsulfonylpiperidin-3-yl)methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 147505343) has the molecular formula C28H39N5O5S and a molecular weight of 557.72 g/mol. Its IUPAC name is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1-ethylsulfonylpiperidin-3-yl)methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1-ethylsulfonylpiperidin-3-yl)methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID147505343
Molecular FormulaC28H39N5O5S
Molecular Weight557.72 g/mol
Exact Mass557.27
IUPAC Name1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1-ethylsulfonylpiperidin-3-yl)methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCCS(=O)(=O)N1CCCC(Cc2nc(-c3cccc(OCC(O)CNC)c3)nc(-c3c(C)noc3C)c2C)C1
InChIInChI=1S/C28H39N5O5S/c1-6-39(35,36)33-12-8-9-21(16-33)13-25-18(2)27(26-19(3)32-38-20(26)4)31-28(30-25)22-10-7-11-24(14-22)37-17-23(34)15-29-5/h7,10-11,14,21,23,29,34H,6,8-9,12-13,15-17H2,1-5H3
InChIKeyFIFJZKNQGCHRPF-UHFFFAOYSA-N
XLogP3.29
TPSA130.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.72
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1-ethylsulfonylpiperidin-3-yl)methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1-ethylsulfonylpiperidin-3-yl)methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 147505343) is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1-ethylsulfonylpiperidin-3-yl)methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1-ethylsulfonylpiperidin-3-yl)methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1-ethylsulfonylpiperidin-3-yl)methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CCS(=O)(=O)N1CCCC(Cc2nc(-c3cccc(OCC(O)CNC)c3)nc(-c3c(C)noc3C)c2C)C1.
What is the InChIKey of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1-ethylsulfonylpiperidin-3-yl)methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is FIFJZKNQGCHRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O5S/c1-6-39(35,36)33-12-8-9-21(16-33)13-25-18(2)27(26-19(3)32-38-20(26)4)31-28(30-25)22-10-7-11-24(14-22)37-17-23(34)15-29-5/h7,10-11,14,21,23,29,34H,6,8-9,12-13,15-17H2,1-5H3.
What are the key properties of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1-ethylsulfonylpiperidin-3-yl)methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1-ethylsulfonylpiperidin-3-yl)methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 557.72 g/mol, XLogP of 3.29, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1-ethylsulfonylpiperidin-3-yl)methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 147505343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).