4-ethyl-3-methyl-5-[4-[1-[(3R)-3-(5-methylfuran-2-yl)butyl]piperidin-4-yl]thiadiazol-5-yl]-1,2-oxazole

C22H30N4O2S — CID 95852323

IUPAC4-ethyl-3-methyl-5-[4-[1-[(3R)-3-(5-methylfuran-2-yl)butyl]piperidin-4-yl]thiadiazol-5-yl]-1,2-oxazole
SMILESCCc1c(C)noc1-c1snnc1C1CCN(CC[C@@H](C)c2ccc(C)o2)CC1
InChIInChI=1S/C22H30N4O2S/c1-5-18-16(4)24-28-21(18)22-20(23-25-29-22)17-9-12-26(13-10-17)11-8-14(2)19-7-6-15(3)27-19/h6-7,14,17H,5,8-13H2,1-4H3/t14-/m1/s1
InChIKeyCLMXOLKKXXTRIJ-CQSZACIVSA-N
MW414.58 g/mol
LogP5.34
Rot. Bonds7

About 4-ethyl-3-methyl-5-[4-[1-[(3R)-3-(5-methylfuran-2-yl)butyl]piperidin-4-yl]thiadiazol-5-yl]-1,2-oxazole

4-ethyl-3-methyl-5-[4-[1-[(3R)-3-(5-methylfuran-2-yl)butyl]piperidin-4-yl]thiadiazol-5-yl]-1,2-oxazole (PubChem CID 95852323) has the molecular formula C22H30N4O2S and a molecular weight of 414.58 g/mol. Its IUPAC name is 4-ethyl-3-methyl-5-[4-[1-[(3R)-3-(5-methylfuran-2-yl)butyl]piperidin-4-yl]thiadiazol-5-yl]-1,2-oxazole.

Molecular Properties

Compound Name4-ethyl-3-methyl-5-[4-[1-[(3R)-3-(5-methylfuran-2-yl)butyl]piperidin-4-yl]thiadiazol-5-yl]-1,2-oxazole
PubChem CID95852323
Molecular FormulaC22H30N4O2S
Molecular Weight414.58 g/mol
Exact Mass414.21
IUPAC Name4-ethyl-3-methyl-5-[4-[1-[(3R)-3-(5-methylfuran-2-yl)butyl]piperidin-4-yl]thiadiazol-5-yl]-1,2-oxazole
SMILESCCc1c(C)noc1-c1snnc1C1CCN(CC[C@@H](C)c2ccc(C)o2)CC1
InChIInChI=1S/C22H30N4O2S/c1-5-18-16(4)24-28-21(18)22-20(23-25-29-22)17-9-12-26(13-10-17)11-8-14(2)19-7-6-15(3)27-19/h6-7,14,17H,5,8-13H2,1-4H3/t14-/m1/s1
InChIKeyCLMXOLKKXXTRIJ-CQSZACIVSA-N
XLogP5.34
TPSA68.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.58
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-methyl-5-[4-[1-[(3R)-3-(5-methylfuran-2-yl)butyl]piperidin-4-yl]thiadiazol-5-yl]-1,2-oxazole?
The IUPAC name of 4-ethyl-3-methyl-5-[4-[1-[(3R)-3-(5-methylfuran-2-yl)butyl]piperidin-4-yl]thiadiazol-5-yl]-1,2-oxazole (CID 95852323) is 4-ethyl-3-methyl-5-[4-[1-[(3R)-3-(5-methylfuran-2-yl)butyl]piperidin-4-yl]thiadiazol-5-yl]-1,2-oxazole.
What is the SMILES notation for 4-ethyl-3-methyl-5-[4-[1-[(3R)-3-(5-methylfuran-2-yl)butyl]piperidin-4-yl]thiadiazol-5-yl]-1,2-oxazole?
The canonical SMILES for 4-ethyl-3-methyl-5-[4-[1-[(3R)-3-(5-methylfuran-2-yl)butyl]piperidin-4-yl]thiadiazol-5-yl]-1,2-oxazole is CCc1c(C)noc1-c1snnc1C1CCN(CC[C@@H](C)c2ccc(C)o2)CC1.
What is the InChIKey of 4-ethyl-3-methyl-5-[4-[1-[(3R)-3-(5-methylfuran-2-yl)butyl]piperidin-4-yl]thiadiazol-5-yl]-1,2-oxazole?
The InChIKey is CLMXOLKKXXTRIJ-CQSZACIVSA-N. The full InChI is InChI=1S/C22H30N4O2S/c1-5-18-16(4)24-28-21(18)22-20(23-25-29-22)17-9-12-26(13-10-17)11-8-14(2)19-7-6-15(3)27-19/h6-7,14,17H,5,8-13H2,1-4H3/t14-/m1/s1.
What are the key properties of 4-ethyl-3-methyl-5-[4-[1-[(3R)-3-(5-methylfuran-2-yl)butyl]piperidin-4-yl]thiadiazol-5-yl]-1,2-oxazole?
4-ethyl-3-methyl-5-[4-[1-[(3R)-3-(5-methylfuran-2-yl)butyl]piperidin-4-yl]thiadiazol-5-yl]-1,2-oxazole has a molecular weight of 414.58 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-methyl-5-[4-[1-[(3R)-3-(5-methylfuran-2-yl)butyl]piperidin-4-yl]thiadiazol-5-yl]-1,2-oxazole is sourced from PubChem (CID 95852323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).