4-ethyl-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-5-piperidin-3-yl-1,2,4-triazol-3-one;hydrochloride

C18H24ClN5O2S — CID 154890069

IUPAC4-ethyl-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-5-piperidin-3-yl-1,2,4-triazol-3-one;hydrochloride
SMILESCCn1c(C2CCCNC2)nn(Cc2nc(-c3cccs3)oc2C)c1=O.Cl
InChIInChI=1S/C18H23N5O2S.ClH/c1-3-22-16(13-6-4-8-19-10-13)21-23(18(22)24)11-14-12(2)25-17(20-14)15-7-5-9-26-15;/h5,7,9,13,19H,3-4,6,8,10-11H2,1-2H3;1H
InChIKeyBJEGWBGNXRXEFV-UHFFFAOYSA-N
MW409.94 g/mol
LogP3.03
Rot. Bonds5

About 4-ethyl-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-5-piperidin-3-yl-1,2,4-triazol-3-one;hydrochloride

4-ethyl-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-5-piperidin-3-yl-1,2,4-triazol-3-one;hydrochloride (PubChem CID 154890069) has the molecular formula C18H24ClN5O2S and a molecular weight of 409.94 g/mol. Its IUPAC name is 4-ethyl-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-5-piperidin-3-yl-1,2,4-triazol-3-one;hydrochloride.

Molecular Properties

Compound Name4-ethyl-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-5-piperidin-3-yl-1,2,4-triazol-3-one;hydrochloride
PubChem CID154890069
Molecular FormulaC18H24ClN5O2S
Molecular Weight409.94 g/mol
Exact Mass409.13
IUPAC Name4-ethyl-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-5-piperidin-3-yl-1,2,4-triazol-3-one;hydrochloride
SMILESCCn1c(C2CCCNC2)nn(Cc2nc(-c3cccs3)oc2C)c1=O.Cl
InChIInChI=1S/C18H23N5O2S.ClH/c1-3-22-16(13-6-4-8-19-10-13)21-23(18(22)24)11-14-12(2)25-17(20-14)15-7-5-9-26-15;/h5,7,9,13,19H,3-4,6,8,10-11H2,1-2H3;1H
InChIKeyBJEGWBGNXRXEFV-UHFFFAOYSA-N
XLogP3.03
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.94
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-5-piperidin-3-yl-1,2,4-triazol-3-one;hydrochloride?
The IUPAC name of 4-ethyl-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-5-piperidin-3-yl-1,2,4-triazol-3-one;hydrochloride (CID 154890069) is 4-ethyl-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-5-piperidin-3-yl-1,2,4-triazol-3-one;hydrochloride.
What is the SMILES notation for 4-ethyl-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-5-piperidin-3-yl-1,2,4-triazol-3-one;hydrochloride?
The canonical SMILES for 4-ethyl-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-5-piperidin-3-yl-1,2,4-triazol-3-one;hydrochloride is CCn1c(C2CCCNC2)nn(Cc2nc(-c3cccs3)oc2C)c1=O.Cl.
What is the InChIKey of 4-ethyl-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-5-piperidin-3-yl-1,2,4-triazol-3-one;hydrochloride?
The InChIKey is BJEGWBGNXRXEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2S.ClH/c1-3-22-16(13-6-4-8-19-10-13)21-23(18(22)24)11-14-12(2)25-17(20-14)15-7-5-9-26-15;/h5,7,9,13,19H,3-4,6,8,10-11H2,1-2H3;1H.
What are the key properties of 4-ethyl-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-5-piperidin-3-yl-1,2,4-triazol-3-one;hydrochloride?
4-ethyl-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-5-piperidin-3-yl-1,2,4-triazol-3-one;hydrochloride has a molecular weight of 409.94 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-5-piperidin-3-yl-1,2,4-triazol-3-one;hydrochloride is sourced from PubChem (CID 154890069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).