3-hydroxy-N-[(1S)-2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-4-nitrobenzamide

C14H16N4O5 — CID 95623049

IUPAC3-hydroxy-N-[(1S)-2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-4-nitrobenzamide
SMILESCc1noc([C@@H](NC(=O)c2ccc([N+](=O)[O-])c(O)c2)C(C)C)n1
InChIInChI=1S/C14H16N4O5/c1-7(2)12(14-15-8(3)17-23-14)16-13(20)9-4-5-10(18(21)22)11(19)6-9/h4-7,12,19H,1-3H3,(H,16,20)/t12-/m0/s1
InChIKeyUSNFVAAEWYTSRZ-LBPRGKRZSA-N
MW320.31 g/mol
LogP2.12
Rot. Bonds5

About 3-hydroxy-N-[(1S)-2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-4-nitrobenzamide

3-hydroxy-N-[(1S)-2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-4-nitrobenzamide (PubChem CID 95623049) has the molecular formula C14H16N4O5 and a molecular weight of 320.31 g/mol. Its IUPAC name is 3-hydroxy-N-[(1S)-2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-4-nitrobenzamide.

Molecular Properties

Compound Name3-hydroxy-N-[(1S)-2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-4-nitrobenzamide
PubChem CID95623049
Molecular FormulaC14H16N4O5
Molecular Weight320.31 g/mol
Exact Mass320.11
IUPAC Name3-hydroxy-N-[(1S)-2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-4-nitrobenzamide
SMILESCc1noc([C@@H](NC(=O)c2ccc([N+](=O)[O-])c(O)c2)C(C)C)n1
InChIInChI=1S/C14H16N4O5/c1-7(2)12(14-15-8(3)17-23-14)16-13(20)9-4-5-10(18(21)22)11(19)6-9/h4-7,12,19H,1-3H3,(H,16,20)/t12-/m0/s1
InChIKeyUSNFVAAEWYTSRZ-LBPRGKRZSA-N
XLogP2.12
TPSA131.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 52.12
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

3-hydroxy-4-nitro-N-(1-pyridin-4-ylethyl)benzamide
CID 18231117
4-[4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 133281421
3-hydroxy-4-nitro-N-[(1S)-1-[(3S)-oxolan-3-yl]ethyl]benzamide
CID 99774885
3-hydroxy-N-(3-methylbutyl)-4-nitrobenzamide
CID 27556731
N-[1-(4-bromophenyl)ethyl]-3-hydroxy-4-nitrobenzamide
CID 24544683
3-hydroxy-4-nitro-N-pent-4-en-2-ylbenzamide
CID 113237672
3-hydroxy-N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-nitrobenzamide
CID 103712002
3-hydroxy-N-(4-methyl-1,3-thiazol-2-yl)-4-nitrobenzamide
CID 37018543
N-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-3-hydroxy-4-nitrobenzamide
CID 84592048
4-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-N-[2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]benzamide
CID 86938363
3-hydroxy-N-(4-methylphenyl)-4-nitrobenzamide
CID 17411476
3-hydroxy-4-nitro-N-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]benzamide
CID 95044749

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[(1S)-2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-4-nitrobenzamide?
The IUPAC name of 3-hydroxy-N-[(1S)-2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-4-nitrobenzamide (CID 95623049) is 3-hydroxy-N-[(1S)-2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-4-nitrobenzamide.
What is the SMILES notation for 3-hydroxy-N-[(1S)-2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-4-nitrobenzamide?
The canonical SMILES for 3-hydroxy-N-[(1S)-2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-4-nitrobenzamide is Cc1noc([C@@H](NC(=O)c2ccc([N+](=O)[O-])c(O)c2)C(C)C)n1.
What is the InChIKey of 3-hydroxy-N-[(1S)-2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-4-nitrobenzamide?
The InChIKey is USNFVAAEWYTSRZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16N4O5/c1-7(2)12(14-15-8(3)17-23-14)16-13(20)9-4-5-10(18(21)22)11(19)6-9/h4-7,12,19H,1-3H3,(H,16,20)/t12-/m0/s1.
What are the key properties of 3-hydroxy-N-[(1S)-2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-4-nitrobenzamide?
3-hydroxy-N-[(1S)-2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-4-nitrobenzamide has a molecular weight of 320.31 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[(1S)-2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-4-nitrobenzamide is sourced from PubChem (CID 95623049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).