[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;dihydrochloride

C17H30Cl2N4O2 — CID 120644122

IUPAC[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;dihydrochloride
SMILESCc1noc(C)c1CN1CCN(C(=O)[C@H]2CCN[C@@H](C)C2)CC1.Cl.Cl
InChIInChI=1S/C17H28N4O2.2ClH/c1-12-10-15(4-5-18-12)17(22)21-8-6-20(7-9-21)11-16-13(2)19-23-14(16)3;;/h12,15,18H,4-11H2,1-3H3;2*1H/t12-,15-;;/m0../s1
InChIKeySYZIQEZPXDJQIL-XPTKPXFUSA-N
MW393.36 g/mol
LogP2.17
Rot. Bonds3

About [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;dihydrochloride

[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;dihydrochloride (PubChem CID 120644122) has the molecular formula C17H30Cl2N4O2 and a molecular weight of 393.36 g/mol. Its IUPAC name is [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;dihydrochloride
PubChem CID120644122
Molecular FormulaC17H30Cl2N4O2
Molecular Weight393.36 g/mol
Exact Mass392.17
IUPAC Name[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;dihydrochloride
SMILESCc1noc(C)c1CN1CCN(C(=O)[C@H]2CCN[C@@H](C)C2)CC1.Cl.Cl
InChIInChI=1S/C17H28N4O2.2ClH/c1-12-10-15(4-5-18-12)17(22)21-8-6-20(7-9-21)11-16-13(2)19-23-14(16)3;;/h12,15,18H,4-11H2,1-3H3;2*1H/t12-,15-;;/m0../s1
InChIKeySYZIQEZPXDJQIL-XPTKPXFUSA-N
XLogP2.17
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 146064499
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone
CID 119857152
[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120636123
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120618871
1-[(3R)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 94124960
[(2S,4S)-2-methylpiperidin-4-yl]-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 120636383
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride
CID 119857214
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120631483
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carboxylic acid
CID 66621937
[(2S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone
CID 125146013
[4-(furan-2-ylmethyl)piperazin-1-yl]-(2-methylpiperidin-4-yl)methanone
CID 106739296
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(2-methoxyethyl)piperidin-4-yl]methanone
CID 134701430

Frequently Asked Questions

What is the IUPAC name of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;dihydrochloride?
The IUPAC name of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;dihydrochloride (CID 120644122) is [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;dihydrochloride.
What is the SMILES notation for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;dihydrochloride?
The canonical SMILES for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;dihydrochloride is Cc1noc(C)c1CN1CCN(C(=O)[C@H]2CCN[C@@H](C)C2)CC1.Cl.Cl.
What is the InChIKey of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;dihydrochloride?
The InChIKey is SYZIQEZPXDJQIL-XPTKPXFUSA-N. The full InChI is InChI=1S/C17H28N4O2.2ClH/c1-12-10-15(4-5-18-12)17(22)21-8-6-20(7-9-21)11-16-13(2)19-23-14(16)3;;/h12,15,18H,4-11H2,1-3H3;2*1H/t12-,15-;;/m0../s1.
What are the key properties of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;dihydrochloride?
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;dihydrochloride has a molecular weight of 393.36 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;dihydrochloride is sourced from PubChem (CID 120644122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).