(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentane-1,5-diamine

C14H20N4O — CID 162529572

IUPAC(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentane-1,5-diamine
SMILESNCCCC[C@H](N)c1nc(Cc2ccccc2)no1
InChIInChI=1S/C14H20N4O/c15-9-5-4-8-12(16)14-17-13(18-19-14)10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,15-16H2/t12-/m0/s1
InChIKeyGHKLHUNTMHFITK-LBPRGKRZSA-N
MW260.34 g/mol
LogP1.79
Rot. Bonds7

About (1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentane-1,5-diamine

(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentane-1,5-diamine (PubChem CID 162529572) has the molecular formula C14H20N4O and a molecular weight of 260.34 g/mol. Its IUPAC name is (1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentane-1,5-diamine.

Molecular Properties

Compound Name(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentane-1,5-diamine
PubChem CID162529572
Molecular FormulaC14H20N4O
Molecular Weight260.34 g/mol
Exact Mass260.16
IUPAC Name(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentane-1,5-diamine
SMILESNCCCC[C@H](N)c1nc(Cc2ccccc2)no1
InChIInChI=1S/C14H20N4O/c15-9-5-4-8-12(16)14-17-13(18-19-14)10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,15-16H2/t12-/m0/s1
InChIKeyGHKLHUNTMHFITK-LBPRGKRZSA-N
XLogP1.79
TPSA90.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(5S)-5-amino-5-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]carbamic acid
CID 138689051
[3-amino-3-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]carbamic acid
CID 138689155
tert-butyl N-[5-amino-5-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]carbamate
CID 138688827
(R)-(3-benzyl-1,2,4-oxadiazol-5-yl)-phenylmethanamine
CID 29272835
1-[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 61219332
(S)-phenyl-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 104898633
phenyl-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 62551887
1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 62552583
1-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 43103025
1-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine
CID 81078476
4-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104685809
3-amino-3-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 61229704

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentane-1,5-diamine?
The IUPAC name of (1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentane-1,5-diamine (CID 162529572) is (1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentane-1,5-diamine.
What is the SMILES notation for (1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentane-1,5-diamine?
The canonical SMILES for (1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentane-1,5-diamine is NCCCC[C@H](N)c1nc(Cc2ccccc2)no1.
What is the InChIKey of (1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentane-1,5-diamine?
The InChIKey is GHKLHUNTMHFITK-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N4O/c15-9-5-4-8-12(16)14-17-13(18-19-14)10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,15-16H2/t12-/m0/s1.
What are the key properties of (1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentane-1,5-diamine?
(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentane-1,5-diamine has a molecular weight of 260.34 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentane-1,5-diamine is sourced from PubChem (CID 162529572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).