(2S)-1-[[(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]pentan-2-ol

C17H24N4O4 — CID 93184048

IUPAC(2S)-1-[[(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]pentan-2-ol
SMILESCCC[C@H](O)CN[C@H](c1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(C)C
InChIInChI=1S/C17H24N4O4/c1-4-5-14(22)10-18-15(11(2)3)17-19-16(20-25-17)12-6-8-13(9-7-12)21(23)24/h6-9,11,14-15,18,22H,4-5,10H2,1-3H3/t14-,15-/m0/s1
InChIKeyUIJZZNZPDFGOHM-GJZGRUSLSA-N
MW348.40 g/mol
LogP3.09
Rot. Bonds9

About (2S)-1-[[(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]pentan-2-ol

(2S)-1-[[(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]pentan-2-ol (PubChem CID 93184048) has the molecular formula C17H24N4O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is (2S)-1-[[(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]pentan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]pentan-2-ol
PubChem CID93184048
Molecular FormulaC17H24N4O4
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Name(2S)-1-[[(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]pentan-2-ol
SMILESCCC[C@H](O)CN[C@H](c1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(C)C
InChIInChI=1S/C17H24N4O4/c1-4-5-14(22)10-18-15(11(2)3)17-19-16(20-25-17)12-6-8-13(9-7-12)21(23)24/h6-9,11,14-15,18,22H,4-5,10H2,1-3H3/t14-,15-/m0/s1
InChIKeyUIJZZNZPDFGOHM-GJZGRUSLSA-N
XLogP3.09
TPSA114.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[[2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]pentan-2-ol
CID 24714582
(2S)-1-[[(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93184035
1-[[2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 46016304
3,3-dimethyl-N-[(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]butanamide
CID 98926582
(1S,2R)-1-amino-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 104965415
(1S)-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 93097128
3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344494
(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104900008
4-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104685792
5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19328350
3-methylsulfanyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 43525364
3-(4-nitrophenyl)-N-propyl-1,2,4-oxadiazol-5-amine
CID 62594488

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]pentan-2-ol?
The IUPAC name of (2S)-1-[[(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]pentan-2-ol (CID 93184048) is (2S)-1-[[(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]pentan-2-ol.
What is the SMILES notation for (2S)-1-[[(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]pentan-2-ol?
The canonical SMILES for (2S)-1-[[(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]pentan-2-ol is CCC[C@H](O)CN[C@H](c1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(C)C.
What is the InChIKey of (2S)-1-[[(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]pentan-2-ol?
The InChIKey is UIJZZNZPDFGOHM-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H24N4O4/c1-4-5-14(22)10-18-15(11(2)3)17-19-16(20-25-17)12-6-8-13(9-7-12)21(23)24/h6-9,11,14-15,18,22H,4-5,10H2,1-3H3/t14-,15-/m0/s1.
What are the key properties of (2S)-1-[[(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]pentan-2-ol?
(2S)-1-[[(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]pentan-2-ol has a molecular weight of 348.40 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]pentan-2-ol is sourced from PubChem (CID 93184048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).