3-ethyl-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4,5-dihydro-1,2-oxazole;hydrochloride

C14H24ClN5OS — CID 154905837

IUPAC3-ethyl-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4,5-dihydro-1,2-oxazole;hydrochloride
SMILESCCC1=NOC(CSc2nnc(C3CCNCC3)n2C)C1.Cl
InChIInChI=1S/C14H23N5OS.ClH/c1-3-11-8-12(20-18-11)9-21-14-17-16-13(19(14)2)10-4-6-15-7-5-10;/h10,12,15H,3-9H2,1-2H3;1H
InChIKeyDRXXMYIWMALEBG-UHFFFAOYSA-N
MW345.90 g/mol
LogP2.35
Rot. Bonds5

About 3-ethyl-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4,5-dihydro-1,2-oxazole;hydrochloride

3-ethyl-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4,5-dihydro-1,2-oxazole;hydrochloride (PubChem CID 154905837) has the molecular formula C14H24ClN5OS and a molecular weight of 345.90 g/mol. Its IUPAC name is 3-ethyl-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4,5-dihydro-1,2-oxazole;hydrochloride.

Molecular Properties

Compound Name3-ethyl-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4,5-dihydro-1,2-oxazole;hydrochloride
PubChem CID154905837
Molecular FormulaC14H24ClN5OS
Molecular Weight345.90 g/mol
Exact Mass345.14
IUPAC Name3-ethyl-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4,5-dihydro-1,2-oxazole;hydrochloride
SMILESCCC1=NOC(CSc2nnc(C3CCNCC3)n2C)C1.Cl
InChIInChI=1S/C14H23N5OS.ClH/c1-3-11-8-12(20-18-11)9-21-14-17-16-13(19(14)2)10-4-6-15-7-5-10;/h10,12,15H,3-9H2,1-2H3;1H
InChIKeyDRXXMYIWMALEBG-UHFFFAOYSA-N
XLogP2.35
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.90
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-ethyl-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4,5-dihydro-1,2-oxazole;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

(5S)-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]oxolan-2-one
CID 126439857
4-[5-[[(2R)-1-ethylpyrrolidin-2-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine
CID 126436494
2-methyl-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazine;hydrochloride
CID 154904115
4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine;hydrochloride
CID 154906774
acetic acid;3-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 154906346
(5R)-3-ethyl-5-[[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-4,5-dihydro-1,2-oxazole
CID 124756740
3-(2-methoxyethyl)-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride
CID 154906051
N-methyl-4-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine;dihydrochloride
CID 154906794
5-(methoxymethyl)-3-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 121498480
N-ethyl-2-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-4-amine;hydrochloride
CID 154910611
4-[4-methyl-5-(2-phenylmethoxyethylsulfanyl)-1,2,4-triazol-3-yl]piperidine
CID 121497540
4-benzyl-2-[[(5R)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one
CID 95203199

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4,5-dihydro-1,2-oxazole;hydrochloride?
The IUPAC name of 3-ethyl-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4,5-dihydro-1,2-oxazole;hydrochloride (CID 154905837) is 3-ethyl-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4,5-dihydro-1,2-oxazole;hydrochloride.
What is the SMILES notation for 3-ethyl-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4,5-dihydro-1,2-oxazole;hydrochloride?
The canonical SMILES for 3-ethyl-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4,5-dihydro-1,2-oxazole;hydrochloride is CCC1=NOC(CSc2nnc(C3CCNCC3)n2C)C1.Cl.
What is the InChIKey of 3-ethyl-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4,5-dihydro-1,2-oxazole;hydrochloride?
The InChIKey is DRXXMYIWMALEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5OS.ClH/c1-3-11-8-12(20-18-11)9-21-14-17-16-13(19(14)2)10-4-6-15-7-5-10;/h10,12,15H,3-9H2,1-2H3;1H.
What are the key properties of 3-ethyl-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4,5-dihydro-1,2-oxazole;hydrochloride?
3-ethyl-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4,5-dihydro-1,2-oxazole;hydrochloride has a molecular weight of 345.90 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4,5-dihydro-1,2-oxazole;hydrochloride is sourced from PubChem (CID 154905837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).