N-[2-(aminomethyl)cyclohexyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide;dihydrochloride

C17H25Cl2N5O2 — CID 119610138

IUPACN-[2-(aminomethyl)cyclohexyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide;dihydrochloride
SMILESCl.Cl.NCC1CCCCC1NC(=O)CCc1nc(-c2ccncc2)no1
InChIInChI=1S/C17H23N5O2.2ClH/c18-11-13-3-1-2-4-14(13)20-15(23)5-6-16-21-17(22-24-16)12-7-9-19-10-8-12;;/h7-10,13-14H,1-6,11,18H2,(H,20,23);2*1H
InChIKeyMVRDFVITJXSATD-UHFFFAOYSA-N
MW402.33 g/mol
LogP2.54
Rot. Bonds6

About N-[2-(aminomethyl)cyclohexyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide;dihydrochloride

N-[2-(aminomethyl)cyclohexyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide;dihydrochloride (PubChem CID 119610138) has the molecular formula C17H25Cl2N5O2 and a molecular weight of 402.33 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclohexyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclohexyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide;dihydrochloride
PubChem CID119610138
Molecular FormulaC17H25Cl2N5O2
Molecular Weight402.33 g/mol
Exact Mass401.14
IUPAC NameN-[2-(aminomethyl)cyclohexyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide;dihydrochloride
SMILESCl.Cl.NCC1CCCCC1NC(=O)CCc1nc(-c2ccncc2)no1
InChIInChI=1S/C17H23N5O2.2ClH/c18-11-13-3-1-2-4-14(13)20-15(23)5-6-16-21-17(22-24-16)12-7-9-19-10-8-12;;/h7-10,13-14H,1-6,11,18H2,(H,20,23);2*1H
InChIKeyMVRDFVITJXSATD-UHFFFAOYSA-N
XLogP2.54
TPSA106.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.33
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(aminomethyl)cyclopentyl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide;hydrochloride
CID 119604557
N-(1-amino-2-cyclopropylpropan-2-yl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide;dihydrochloride
CID 119573306
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 75465493
N-[[(2S)-oxolan-2-yl]methyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 34750356
1-[2-(aminomethyl)piperidin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 119467189
N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 35251222
N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 35251228
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 28689919
N-(3-methylbutan-2-yl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 43042868
(2R)-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoic acid
CID 119369964
N-[2-(aminomethyl)cyclohexyl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanamide;dihydrochloride
CID 119610483
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
CID 75403364

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclohexyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide;dihydrochloride?
The IUPAC name of N-[2-(aminomethyl)cyclohexyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide;dihydrochloride (CID 119610138) is N-[2-(aminomethyl)cyclohexyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide;dihydrochloride.
What is the SMILES notation for N-[2-(aminomethyl)cyclohexyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide;dihydrochloride?
The canonical SMILES for N-[2-(aminomethyl)cyclohexyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide;dihydrochloride is Cl.Cl.NCC1CCCCC1NC(=O)CCc1nc(-c2ccncc2)no1.
What is the InChIKey of N-[2-(aminomethyl)cyclohexyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide;dihydrochloride?
The InChIKey is MVRDFVITJXSATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2.2ClH/c18-11-13-3-1-2-4-14(13)20-15(23)5-6-16-21-17(22-24-16)12-7-9-19-10-8-12;;/h7-10,13-14H,1-6,11,18H2,(H,20,23);2*1H.
What are the key properties of N-[2-(aminomethyl)cyclohexyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide;dihydrochloride?
N-[2-(aminomethyl)cyclohexyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide;dihydrochloride has a molecular weight of 402.33 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)cyclohexyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide;dihydrochloride is sourced from PubChem (CID 119610138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).