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

C18H26N4O5 — CID 93184035

IUPAC(2S)-1-[[(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]-3-propan-2-yloxypropan-2-ol
SMILESCC(C)OC[C@@H](O)CN[C@H](c1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(C)C
InChIInChI=1S/C18H26N4O5/c1-11(2)16(19-9-15(23)10-26-12(3)4)18-20-17(21-27-18)13-5-7-14(8-6-13)22(24)25/h5-8,11-12,15-16,19,23H,9-10H2,1-4H3/t15-,16-/m0/s1
InChIKeyHGGHGJYFBFHXER-HOTGVXAUSA-N
MW378.43 g/mol
LogP2.72
Rot. Bonds10

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

(2S)-1-[[(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]-3-propan-2-yloxypropan-2-ol (PubChem CID 93184035) has the molecular formula C18H26N4O5 and a molecular weight of 378.43 g/mol. Its IUPAC name is (2S)-1-[[(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]-3-propan-2-yloxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]-3-propan-2-yloxypropan-2-ol
PubChem CID93184035
Molecular FormulaC18H26N4O5
Molecular Weight378.43 g/mol
Exact Mass378.19
IUPAC Name(2S)-1-[[(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]-3-propan-2-yloxypropan-2-ol
SMILESCC(C)OC[C@@H](O)CN[C@H](c1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(C)C
InChIInChI=1S/C18H26N4O5/c1-11(2)16(19-9-15(23)10-26-12(3)4)18-20-17(21-27-18)13-5-7-14(8-6-13)22(24)25/h5-8,11-12,15-16,19,23H,9-10H2,1-4H3/t15-,16-/m0/s1
InChIKeyHGGHGJYFBFHXER-HOTGVXAUSA-N
XLogP2.72
TPSA123.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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]-3-prop-2-ynoxypropan-2-ol
CID 46016304
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]pentan-2-ol
CID 93184048
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
3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344494
2-methoxy-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 81078655
(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104900008
(1S)-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 93097128
4-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104685792
1-ethoxy-3-[[2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]propan-2-ol
CID 42839107
5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19328350

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]-3-propan-2-yloxypropan-2-ol?
The IUPAC name of (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) is (2S)-1-[[(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]-3-propan-2-yloxypropan-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]-3-propan-2-yloxypropan-2-ol?
The canonical SMILES for (2S)-1-[[(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]-3-propan-2-yloxypropan-2-ol is CC(C)OC[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]-3-propan-2-yloxypropan-2-ol?
The InChIKey is HGGHGJYFBFHXER-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H26N4O5/c1-11(2)16(19-9-15(23)10-26-12(3)4)18-20-17(21-27-18)13-5-7-14(8-6-13)22(24)25/h5-8,11-12,15-16,19,23H,9-10H2,1-4H3/t15-,16-/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]-3-propan-2-yloxypropan-2-ol?
(2S)-1-[[(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]-3-propan-2-yloxypropan-2-ol has a molecular weight of 378.43 g/mol, XLogP of 2.72, 10 rotatable bonds, 2 hydrogen bond donors, and 8 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]-3-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 93184035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).