3,3-dimethyl-N-[(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]butanamide

C18H24N4O4 — CID 98926582

IUPAC3,3-dimethyl-N-[(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]butanamide
SMILESCC(C)[C@H](NC(=O)CC(C)(C)C)c1nc(-c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C18H24N4O4/c1-11(2)15(19-14(23)10-18(3,4)5)17-20-16(21-26-17)12-6-8-13(9-7-12)22(24)25/h6-9,11,15H,10H2,1-5H3,(H,19,23)/t15-/m0/s1
InChIKeyNZAOXOBTWXMIBC-HNNXBMFYSA-N
MW360.41 g/mol
LogP3.89
Rot. Bonds6

About 3,3-dimethyl-N-[(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]butanamide

3,3-dimethyl-N-[(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]butanamide (PubChem CID 98926582) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is 3,3-dimethyl-N-[(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-[(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]butanamide
PubChem CID98926582
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Name3,3-dimethyl-N-[(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]butanamide
SMILESCC(C)[C@H](NC(=O)CC(C)(C)C)c1nc(-c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C18H24N4O4/c1-11(2)15(19-14(23)10-18(3,4)5)17-20-16(21-26-17)12-6-8-13(9-7-12)22(24)25/h6-9,11,15H,10H2,1-5H3,(H,19,23)/t15-/m0/s1
InChIKeyNZAOXOBTWXMIBC-HNNXBMFYSA-N
XLogP3.89
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]pentan-2-ol
CID 93184048
3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344494
N-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,3-dimethylbutanamide
CID 83280963
N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,3-dimethylbutanamide
CID 47087614
(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
N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(4-nitrophenyl)acetamide
CID 49179718
(1S,2R)-1-amino-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 104965415
5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19328350
1-[[2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 46016304
(1S)-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 93097128
(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104900008

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]butanamide?
The IUPAC name of 3,3-dimethyl-N-[(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]butanamide (CID 98926582) is 3,3-dimethyl-N-[(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]butanamide.
What is the SMILES notation for 3,3-dimethyl-N-[(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]butanamide?
The canonical SMILES for 3,3-dimethyl-N-[(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]butanamide is CC(C)[C@H](NC(=O)CC(C)(C)C)c1nc(-c2ccc([N+](=O)[O-])cc2)no1.
What is the InChIKey of 3,3-dimethyl-N-[(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]butanamide?
The InChIKey is NZAOXOBTWXMIBC-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H24N4O4/c1-11(2)15(19-14(23)10-18(3,4)5)17-20-16(21-26-17)12-6-8-13(9-7-12)22(24)25/h6-9,11,15H,10H2,1-5H3,(H,19,23)/t15-/m0/s1.
What are the key properties of 3,3-dimethyl-N-[(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]butanamide?
3,3-dimethyl-N-[(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]butanamide has a molecular weight of 360.41 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]butanamide is sourced from PubChem (CID 98926582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).