2-[[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-piperidin-1-ylethanone;hydrochloride

C17H23ClN4O2S — CID 120892860

IUPAC2-[[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-piperidin-1-ylethanone;hydrochloride
SMILESCl.NCc1ccc(-c2noc(CSCC(=O)N3CCCCC3)n2)cc1
InChIInChI=1S/C17H22N4O2S.ClH/c18-10-13-4-6-14(7-5-13)17-19-15(23-20-17)11-24-12-16(22)21-8-2-1-3-9-21;/h4-7H,1-3,8-12,18H2;1H
InChIKeyNEWAOHHPNCZOGW-UHFFFAOYSA-N
MW382.92 g/mol
LogP2.86
Rot. Bonds6

About 2-[[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-piperidin-1-ylethanone;hydrochloride

2-[[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-piperidin-1-ylethanone;hydrochloride (PubChem CID 120892860) has the molecular formula C17H23ClN4O2S and a molecular weight of 382.92 g/mol. Its IUPAC name is 2-[[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-piperidin-1-ylethanone;hydrochloride.

Molecular Properties

Compound Name2-[[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-piperidin-1-ylethanone;hydrochloride
PubChem CID120892860
Molecular FormulaC17H23ClN4O2S
Molecular Weight382.92 g/mol
Exact Mass382.12
IUPAC Name2-[[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-piperidin-1-ylethanone;hydrochloride
SMILESCl.NCc1ccc(-c2noc(CSCC(=O)N3CCCCC3)n2)cc1
InChIInChI=1S/C17H22N4O2S.ClH/c18-10-13-4-6-14(7-5-13)17-19-15(23-20-17)11-24-12-16(22)21-8-2-1-3-9-21;/h4-7H,1-3,8-12,18H2;1H
InChIKeyNEWAOHHPNCZOGW-UHFFFAOYSA-N
XLogP2.86
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.92
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-piperidin-1-ylethanone;hydrochloride?
The IUPAC name of 2-[[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-piperidin-1-ylethanone;hydrochloride (CID 120892860) is 2-[[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-piperidin-1-ylethanone;hydrochloride.
What is the SMILES notation for 2-[[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-piperidin-1-ylethanone;hydrochloride?
The canonical SMILES for 2-[[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-piperidin-1-ylethanone;hydrochloride is Cl.NCc1ccc(-c2noc(CSCC(=O)N3CCCCC3)n2)cc1.
What is the InChIKey of 2-[[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-piperidin-1-ylethanone;hydrochloride?
The InChIKey is NEWAOHHPNCZOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S.ClH/c18-10-13-4-6-14(7-5-13)17-19-15(23-20-17)11-24-12-16(22)21-8-2-1-3-9-21;/h4-7H,1-3,8-12,18H2;1H.
What are the key properties of 2-[[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-piperidin-1-ylethanone;hydrochloride?
2-[[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-piperidin-1-ylethanone;hydrochloride has a molecular weight of 382.92 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-piperidin-1-ylethanone;hydrochloride is sourced from PubChem (CID 120892860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).