3-(2-methoxyethyl)-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride

C14H23ClN6O2S — CID 154906051

IUPAC3-(2-methoxyethyl)-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride
SMILESCOCCc1noc(CSc2nnc(C3CCNCC3)n2C)n1.Cl
InChIInChI=1S/C14H22N6O2S.ClH/c1-20-13(10-3-6-15-7-4-10)17-18-14(20)23-9-12-16-11(19-22-12)5-8-21-2;/h10,15H,3-9H2,1-2H3;1H
InChIKeyMSYUBUMANDEKGA-UHFFFAOYSA-N
MW374.90 g/mol
LogP1.57
Rot. Bonds7

About 3-(2-methoxyethyl)-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride

3-(2-methoxyethyl)-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride (PubChem CID 154906051) has the molecular formula C14H23ClN6O2S and a molecular weight of 374.90 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name3-(2-methoxyethyl)-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride
PubChem CID154906051
Molecular FormulaC14H23ClN6O2S
Molecular Weight374.90 g/mol
Exact Mass374.13
IUPAC Name3-(2-methoxyethyl)-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride
SMILESCOCCc1noc(CSc2nnc(C3CCNCC3)n2C)n1.Cl
InChIInChI=1S/C14H22N6O2S.ClH/c1-20-13(10-3-6-15-7-4-10)17-18-14(20)23-9-12-16-11(19-22-12)5-8-21-2;/h10,15H,3-9H2,1-2H3;1H
InChIKeyMSYUBUMANDEKGA-UHFFFAOYSA-N
XLogP1.57
TPSA90.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.90
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

5-(methoxymethyl)-3-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 121498480
3-(methoxymethyl)-5-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride
CID 154906531
4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine;hydrochloride
CID 154906774
N-methyl-4-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine;dihydrochloride
CID 154906794
2-methyl-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazine;hydrochloride
CID 154904115
5-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole-3-carboxamide
CID 125442309
4-[4-methyl-5-(2-phenylmethoxyethylsulfanyl)-1,2,4-triazol-3-yl]piperidine
CID 121497540
N-methyl-3-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole-5-carboxamide;hydrochloride
CID 154906421
N-methyl-3-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole-5-carboxamide
CID 126439065
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
(5S)-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]oxolan-2-one
CID 126439857
N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-N-methylmethanamine
CID 91837128

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethyl)-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 3-(2-methoxyethyl)-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride (CID 154906051) is 3-(2-methoxyethyl)-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 3-(2-methoxyethyl)-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 3-(2-methoxyethyl)-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride is COCCc1noc(CSc2nnc(C3CCNCC3)n2C)n1.Cl.
What is the InChIKey of 3-(2-methoxyethyl)-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride?
The InChIKey is MSYUBUMANDEKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6O2S.ClH/c1-20-13(10-3-6-15-7-4-10)17-18-14(20)23-9-12-16-11(19-22-12)5-8-21-2;/h10,15H,3-9H2,1-2H3;1H.
What are the key properties of 3-(2-methoxyethyl)-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride?
3-(2-methoxyethyl)-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride has a molecular weight of 374.90 g/mol, XLogP of 1.57, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethyl)-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 154906051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).