1-[2-(1-aminoethyl)piperidin-1-yl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride

C15H26ClN3O2S — CID 119434415

IUPAC1-[2-(1-aminoethyl)piperidin-1-yl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride
SMILESCc1noc(C)c1CSCC(=O)N1CCCCC1C(C)N.Cl
InChIInChI=1S/C15H25N3O2S.ClH/c1-10(16)14-6-4-5-7-18(14)15(19)9-21-8-13-11(2)17-20-12(13)3;/h10,14H,4-9,16H2,1-3H3;1H
InChIKeyALOUKUFTYLJUFP-UHFFFAOYSA-N
MW347.91 g/mol
LogP2.67
Rot. Bonds5

About 1-[2-(1-aminoethyl)piperidin-1-yl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride

1-[2-(1-aminoethyl)piperidin-1-yl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride (PubChem CID 119434415) has the molecular formula C15H26ClN3O2S and a molecular weight of 347.91 g/mol. Its IUPAC name is 1-[2-(1-aminoethyl)piperidin-1-yl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[2-(1-aminoethyl)piperidin-1-yl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride
PubChem CID119434415
Molecular FormulaC15H26ClN3O2S
Molecular Weight347.91 g/mol
Exact Mass347.14
IUPAC Name1-[2-(1-aminoethyl)piperidin-1-yl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride
SMILESCc1noc(C)c1CSCC(=O)N1CCCCC1C(C)N.Cl
InChIInChI=1S/C15H25N3O2S.ClH/c1-10(16)14-6-4-5-7-18(14)15(19)9-21-8-13-11(2)17-20-12(13)3;/h10,14H,4-9,16H2,1-3H3;1H
InChIKeyALOUKUFTYLJUFP-UHFFFAOYSA-N
XLogP2.67
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.91
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-(1-aminoethyl)piperidin-1-yl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride with MolForge

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Related Compounds

1-[2-(1-aminoethyl)piperidin-1-yl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]ethanone
CID 119259954
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-piperidin-1-ylethanone
CID 60623834
1-[2-(1-aminoethyl)piperidin-1-yl]-2-propylsulfanylethanone;hydrochloride
CID 119435761
1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]piperidine-4-carboxamide
CID 39951683
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one;hydrochloride
CID 119632114
N-[1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]piperidin-4-yl]cyclohexanecarboxamide
CID 86857649
2-[1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]azetidin-3-yl]propanoic acid
CID 116681430
methyl 1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]piperidine-4-carboxylate
CID 112777806
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(oxolan-2-yl)ethanone;hydrochloride
CID 119259949
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 43421365
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 60623823
1-(1,4-diazepan-1-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride
CID 119414034

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride?
The IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride (CID 119434415) is 1-[2-(1-aminoethyl)piperidin-1-yl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride.
What is the SMILES notation for 1-[2-(1-aminoethyl)piperidin-1-yl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride?
The canonical SMILES for 1-[2-(1-aminoethyl)piperidin-1-yl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride is Cc1noc(C)c1CSCC(=O)N1CCCCC1C(C)N.Cl.
What is the InChIKey of 1-[2-(1-aminoethyl)piperidin-1-yl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride?
The InChIKey is ALOUKUFTYLJUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S.ClH/c1-10(16)14-6-4-5-7-18(14)15(19)9-21-8-13-11(2)17-20-12(13)3;/h10,14H,4-9,16H2,1-3H3;1H.
What are the key properties of 1-[2-(1-aminoethyl)piperidin-1-yl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride?
1-[2-(1-aminoethyl)piperidin-1-yl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride has a molecular weight of 347.91 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-aminoethyl)piperidin-1-yl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride is sourced from PubChem (CID 119434415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).