1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(3,5-diethyl-1,2-oxazol-4-yl)ethanone

C16H27N3O2 — CID 124684633

IUPAC1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(3,5-diethyl-1,2-oxazol-4-yl)ethanone
SMILESCCc1noc(CC)c1CC(=O)N1CCC[C@H](C)[C@H]1CN
InChIInChI=1S/C16H27N3O2/c1-4-13-12(15(5-2)21-18-13)9-16(20)19-8-6-7-11(3)14(19)10-17/h11,14H,4-10,17H2,1-3H3/t11-,14+/m0/s1
InChIKeyQKCBWDKWZLQGMV-SMDDNHRTSA-N
MW293.41 g/mol
LogP1.93
Rot. Bonds5

About 1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(3,5-diethyl-1,2-oxazol-4-yl)ethanone

1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(3,5-diethyl-1,2-oxazol-4-yl)ethanone (PubChem CID 124684633) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(3,5-diethyl-1,2-oxazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(3,5-diethyl-1,2-oxazol-4-yl)ethanone
PubChem CID124684633
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(3,5-diethyl-1,2-oxazol-4-yl)ethanone
SMILESCCc1noc(CC)c1CC(=O)N1CCC[C@H](C)[C@H]1CN
InChIInChI=1S/C16H27N3O2/c1-4-13-12(15(5-2)21-18-13)9-16(20)19-8-6-7-11(3)14(19)10-17/h11,14H,4-10,17H2,1-3H3/t11-,14+/m0/s1
InChIKeyQKCBWDKWZLQGMV-SMDDNHRTSA-N
XLogP1.93
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-2-(aminomethyl)piperidin-1-yl]-2-(3,5-diethyl-1,2-oxazol-4-yl)ethanone
CID 124573415
1-[2-(aminomethyl)piperidin-1-yl]-2-(3,5-diethyl-1,2-oxazol-4-yl)ethanone;hydrochloride
CID 119466989
1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone;hydrochloride
CID 119597065
1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(5-methyl-1,2-oxazol-3-yl)ethanone
CID 124696603
1-(3-aminopiperidin-1-yl)-2-(3,5-diethyl-1,2-oxazol-4-yl)ethanone
CID 119378216
2-(3,5-diethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(3,4-difluorophenyl)pyrrolidin-1-yl]ethanone
CID 97051508
2-(3,5-diethyl-1,2-oxazol-4-yl)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 119488937
(3S)-1-[2-(3,5-diethyl-1,2-oxazol-4-yl)acetyl]piperidine-3-carboxylic acid
CID 129381236
(3S)-1-[2-(3,5-diethyl-1,2-oxazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 124684647
1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 124691824
1-[(2R,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 124696417
1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(oxolan-2-yl)ethanone
CID 65160741

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(3,5-diethyl-1,2-oxazol-4-yl)ethanone?
The IUPAC name of 1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(3,5-diethyl-1,2-oxazol-4-yl)ethanone (CID 124684633) is 1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(3,5-diethyl-1,2-oxazol-4-yl)ethanone.
What is the SMILES notation for 1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(3,5-diethyl-1,2-oxazol-4-yl)ethanone?
The canonical SMILES for 1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(3,5-diethyl-1,2-oxazol-4-yl)ethanone is CCc1noc(CC)c1CC(=O)N1CCC[C@H](C)[C@H]1CN.
What is the InChIKey of 1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(3,5-diethyl-1,2-oxazol-4-yl)ethanone?
The InChIKey is QKCBWDKWZLQGMV-SMDDNHRTSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-4-13-12(15(5-2)21-18-13)9-16(20)19-8-6-7-11(3)14(19)10-17/h11,14H,4-10,17H2,1-3H3/t11-,14+/m0/s1.
What are the key properties of 1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(3,5-diethyl-1,2-oxazol-4-yl)ethanone?
1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(3,5-diethyl-1,2-oxazol-4-yl)ethanone has a molecular weight of 293.41 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(3,5-diethyl-1,2-oxazol-4-yl)ethanone is sourced from PubChem (CID 124684633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).