(3-aminocyclohexyl)-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone;dihydrochloride

C21H31Cl2N5O2 — CID 119839983

IUPAC(3-aminocyclohexyl)-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone;dihydrochloride
SMILESCc1ccc(-c2noc(CN3CCN(C(=O)C4CCCC(N)C4)CC3)n2)cc1.Cl.Cl
InChIInChI=1S/C21H29N5O2.2ClH/c1-15-5-7-16(8-6-15)20-23-19(28-24-20)14-25-9-11-26(12-10-25)21(27)17-3-2-4-18(22)13-17;;/h5-8,17-18H,2-4,9-14,22H2,1H3;2*1H
InChIKeyCKVBPYVKHCWBMX-UHFFFAOYSA-N
MW456.42 g/mol
LogP3.05
Rot. Bonds4

About (3-aminocyclohexyl)-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone;dihydrochloride

(3-aminocyclohexyl)-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone;dihydrochloride (PubChem CID 119839983) has the molecular formula C21H31Cl2N5O2 and a molecular weight of 456.42 g/mol. Its IUPAC name is (3-aminocyclohexyl)-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(3-aminocyclohexyl)-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone;dihydrochloride
PubChem CID119839983
Molecular FormulaC21H31Cl2N5O2
Molecular Weight456.42 g/mol
Exact Mass455.19
IUPAC Name(3-aminocyclohexyl)-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone;dihydrochloride
SMILESCc1ccc(-c2noc(CN3CCN(C(=O)C4CCCC(N)C4)CC3)n2)cc1.Cl.Cl
InChIInChI=1S/C21H29N5O2.2ClH/c1-15-5-7-16(8-6-15)20-23-19(28-24-20)14-25-9-11-26(12-10-25)21(27)17-3-2-4-18(22)13-17;;/h5-8,17-18H,2-4,9-14,22H2,1H3;2*1H
InChIKeyCKVBPYVKHCWBMX-UHFFFAOYSA-N
XLogP3.05
TPSA88.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S,3R)-3-aminocyclohexyl]-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 124696340
[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 43930302
[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 43930303
2-amino-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone;dihydrochloride
CID 119840001
[(1S,3R)-3-aminocyclopentyl]-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 124696345
tert-butyl 3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 24611546
[4-(benzenesulfonyl)piperazin-1-yl]-[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone
CID 38142418
(3-aminocyclohexyl)-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone
CID 119399287
4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1-pentan-3-ylpyrrolidin-2-one
CID 112827875
[4-(4-fluorophenyl)piperazin-1-yl]-[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]methanone
CID 43930403
[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 38147632
1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride
CID 119840009

Frequently Asked Questions

What is the IUPAC name of (3-aminocyclohexyl)-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of (3-aminocyclohexyl)-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone;dihydrochloride (CID 119839983) is (3-aminocyclohexyl)-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for (3-aminocyclohexyl)-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for (3-aminocyclohexyl)-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone;dihydrochloride is Cc1ccc(-c2noc(CN3CCN(C(=O)C4CCCC(N)C4)CC3)n2)cc1.Cl.Cl.
What is the InChIKey of (3-aminocyclohexyl)-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is CKVBPYVKHCWBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2.2ClH/c1-15-5-7-16(8-6-15)20-23-19(28-24-20)14-25-9-11-26(12-10-25)21(27)17-3-2-4-18(22)13-17;;/h5-8,17-18H,2-4,9-14,22H2,1H3;2*1H.
What are the key properties of (3-aminocyclohexyl)-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone;dihydrochloride?
(3-aminocyclohexyl)-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 456.42 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminocyclohexyl)-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119839983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).