2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-[1,1,1,3,3,3-hexafluoro-2-[2-(1-methylpiperidin-4-yl)ethoxy]propan-2-yl]-5-methyl-1,3-thiazol-4-one

C23H32F6N2O2S — CID 157383641

IUPAC2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-[1,1,1,3,3,3-hexafluoro-2-[2-(1-methylpiperidin-4-yl)ethoxy]propan-2-yl]-5-methyl-1,3-thiazol-4-one
SMILESCN1CCC(CCOC(C(F)(F)F)(C(F)(F)F)C2(C)SC(C[C@H]3C[C@@H]4CC[C@H]3C4)=NC2=O)CC1
InChIInChI=1S/C23H32F6N2O2S/c1-20(19(32)30-18(34-20)13-17-12-15-3-4-16(17)11-15)21(22(24,25)26,23(27,28)29)33-10-7-14-5-8-31(2)9-6-14/h14-17H,3-13H2,1-2H3/t15-,16+,17-,20?/m1/s1
InChIKeyBLEDUJYIUIHVDB-IWRZSDRUSA-N
MW514.58 g/mol
LogP5.86
Rot. Bonds7

About 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-[1,1,1,3,3,3-hexafluoro-2-[2-(1-methylpiperidin-4-yl)ethoxy]propan-2-yl]-5-methyl-1,3-thiazol-4-one

2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-[1,1,1,3,3,3-hexafluoro-2-[2-(1-methylpiperidin-4-yl)ethoxy]propan-2-yl]-5-methyl-1,3-thiazol-4-one (PubChem CID 157383641) has the molecular formula C23H32F6N2O2S and a molecular weight of 514.58 g/mol. Its IUPAC name is 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-[1,1,1,3,3,3-hexafluoro-2-[2-(1-methylpiperidin-4-yl)ethoxy]propan-2-yl]-5-methyl-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-[1,1,1,3,3,3-hexafluoro-2-[2-(1-methylpiperidin-4-yl)ethoxy]propan-2-yl]-5-methyl-1,3-thiazol-4-one
PubChem CID157383641
Molecular FormulaC23H32F6N2O2S
Molecular Weight514.58 g/mol
Exact Mass514.21
IUPAC Name2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-[1,1,1,3,3,3-hexafluoro-2-[2-(1-methylpiperidin-4-yl)ethoxy]propan-2-yl]-5-methyl-1,3-thiazol-4-one
SMILESCN1CCC(CCOC(C(F)(F)F)(C(F)(F)F)C2(C)SC(C[C@H]3C[C@@H]4CC[C@H]3C4)=NC2=O)CC1
InChIInChI=1S/C23H32F6N2O2S/c1-20(19(32)30-18(34-20)13-17-12-15-3-4-16(17)11-15)21(22(24,25)26,23(27,28)29)33-10-7-14-5-8-31(2)9-6-14/h14-17H,3-13H2,1-2H3/t15-,16+,17-,20?/m1/s1
InChIKeyBLEDUJYIUIHVDB-IWRZSDRUSA-N
XLogP5.86
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.58
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-[1,1,1,3,3,3-hexafluoro-2-[2-(1-methylpiperidin-4-yl)ethoxy]propan-2-yl]-5-methyl-1,3-thiazol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-[1,1,1,3,3,3-hexafluoro-2-[2-(1-methylpiperidin-4-yl)ethoxy]propan-2-yl]-5-methyl-1,3-thiazol-4-one?
The IUPAC name of 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-[1,1,1,3,3,3-hexafluoro-2-[2-(1-methylpiperidin-4-yl)ethoxy]propan-2-yl]-5-methyl-1,3-thiazol-4-one (CID 157383641) is 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-[1,1,1,3,3,3-hexafluoro-2-[2-(1-methylpiperidin-4-yl)ethoxy]propan-2-yl]-5-methyl-1,3-thiazol-4-one.
What is the SMILES notation for 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-[1,1,1,3,3,3-hexafluoro-2-[2-(1-methylpiperidin-4-yl)ethoxy]propan-2-yl]-5-methyl-1,3-thiazol-4-one?
The canonical SMILES for 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-[1,1,1,3,3,3-hexafluoro-2-[2-(1-methylpiperidin-4-yl)ethoxy]propan-2-yl]-5-methyl-1,3-thiazol-4-one is CN1CCC(CCOC(C(F)(F)F)(C(F)(F)F)C2(C)SC(C[C@H]3C[C@@H]4CC[C@H]3C4)=NC2=O)CC1.
What is the InChIKey of 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-[1,1,1,3,3,3-hexafluoro-2-[2-(1-methylpiperidin-4-yl)ethoxy]propan-2-yl]-5-methyl-1,3-thiazol-4-one?
The InChIKey is BLEDUJYIUIHVDB-IWRZSDRUSA-N. The full InChI is InChI=1S/C23H32F6N2O2S/c1-20(19(32)30-18(34-20)13-17-12-15-3-4-16(17)11-15)21(22(24,25)26,23(27,28)29)33-10-7-14-5-8-31(2)9-6-14/h14-17H,3-13H2,1-2H3/t15-,16+,17-,20?/m1/s1.
What are the key properties of 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-[1,1,1,3,3,3-hexafluoro-2-[2-(1-methylpiperidin-4-yl)ethoxy]propan-2-yl]-5-methyl-1,3-thiazol-4-one?
2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-[1,1,1,3,3,3-hexafluoro-2-[2-(1-methylpiperidin-4-yl)ethoxy]propan-2-yl]-5-methyl-1,3-thiazol-4-one has a molecular weight of 514.58 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-[1,1,1,3,3,3-hexafluoro-2-[2-(1-methylpiperidin-4-yl)ethoxy]propan-2-yl]-5-methyl-1,3-thiazol-4-one is sourced from PubChem (CID 157383641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).