(3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one

C20H30N2O3S — CID 170758663

IUPAC(3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one
SMILESC[C@H](CC(=O)N1CCC(c2nccs2)CC1)OCC12CCC(CC1)OC2
InChIInChI=1S/C20H30N2O3S/c1-15(24-13-20-6-2-17(3-7-20)25-14-20)12-18(23)22-9-4-16(5-10-22)19-21-8-11-26-19/h8,11,15-17H,2-7,9-10,12-14H2,1H3/t15-,17?,20?/m1/s1
InChIKeyOWVJHBPRGSCEBM-XRTORIHISA-N
MW378.54 g/mol
LogP3.60
Rot. Bonds6

About (3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one

(3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one (PubChem CID 170758663) has the molecular formula C20H30N2O3S and a molecular weight of 378.54 g/mol. Its IUPAC name is (3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one
PubChem CID170758663
Molecular FormulaC20H30N2O3S
Molecular Weight378.54 g/mol
Exact Mass378.20
IUPAC Name(3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one
SMILESC[C@H](CC(=O)N1CCC(c2nccs2)CC1)OCC12CCC(CC1)OC2
InChIInChI=1S/C20H30N2O3S/c1-15(24-13-20-6-2-17(3-7-20)25-14-20)12-18(23)22-9-4-16(5-10-22)19-21-8-11-26-19/h8,11,15-17H,2-7,9-10,12-14H2,1H3/t15-,17?,20?/m1/s1
InChIKeyOWVJHBPRGSCEBM-XRTORIHISA-N
XLogP3.60
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one?
The IUPAC name of (3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one (CID 170758663) is (3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for (3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one?
The canonical SMILES for (3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one is C[C@H](CC(=O)N1CCC(c2nccs2)CC1)OCC12CCC(CC1)OC2.
What is the InChIKey of (3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one?
The InChIKey is OWVJHBPRGSCEBM-XRTORIHISA-N. The full InChI is InChI=1S/C20H30N2O3S/c1-15(24-13-20-6-2-17(3-7-20)25-14-20)12-18(23)22-9-4-16(5-10-22)19-21-8-11-26-19/h8,11,15-17H,2-7,9-10,12-14H2,1H3/t15-,17?,20?/m1/s1.
What are the key properties of (3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one?
(3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one has a molecular weight of 378.54 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 170758663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).