N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2-nitrobenzamide

C24H21N3O4 — CID 2192684

IUPACN-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2-nitrobenzamide
SMILESCC[C@H](C)c1ccc2oc(-c3cccc(NC(=O)c4ccccc4[N+](=O)[O-])c3)nc2c1
InChIInChI=1S/C24H21N3O4/c1-3-15(2)16-11-12-22-20(14-16)26-24(31-22)17-7-6-8-18(13-17)25-23(28)19-9-4-5-10-21(19)27(29)30/h4-15H,3H2,1-2H3,(H,25,28)/t15-/m0/s1
InChIKeyLQLSBZGHHMNWFB-HNNXBMFYSA-N
MW415.45 g/mol
LogP6.17
Rot. Bonds6

About N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2-nitrobenzamide

N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2-nitrobenzamide (PubChem CID 2192684) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2-nitrobenzamide
PubChem CID2192684
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC NameN-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2-nitrobenzamide
SMILESCC[C@H](C)c1ccc2oc(-c3cccc(NC(=O)c4ccccc4[N+](=O)[O-])c3)nc2c1
InChIInChI=1S/C24H21N3O4/c1-3-15(2)16-11-12-22-20(14-16)26-24(31-22)17-7-6-8-18(13-17)25-23(28)19-9-4-5-10-21(19)27(29)30/h4-15H,3H2,1-2H3,(H,25,28)/t15-/m0/s1
InChIKeyLQLSBZGHHMNWFB-HNNXBMFYSA-N
XLogP6.17
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.45
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-nitro-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 1326830
N-[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2,2-diphenylacetamide
CID 27235892
N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-1-benzofuran-2-carboxamide
CID 40615868
N-[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide
CID 5065867
N-[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3-methylbenzamide
CID 40613949
(E)-N-[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 27235882
N-[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3-chlorobenzamide
CID 7596290
N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3,4-dimethylbenzamide
CID 40615869
N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-chloro-5-nitrobenzamide
CID 4636704
(E)-N-[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 6123206
N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]hexanamide
CID 40600443
2-(2-nitrophenoxy)-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 23827426

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2-nitrobenzamide?
The IUPAC name of N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2-nitrobenzamide (CID 2192684) is N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2-nitrobenzamide.
What is the SMILES notation for N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2-nitrobenzamide?
The canonical SMILES for N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2-nitrobenzamide is CC[C@H](C)c1ccc2oc(-c3cccc(NC(=O)c4ccccc4[N+](=O)[O-])c3)nc2c1.
What is the InChIKey of N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2-nitrobenzamide?
The InChIKey is LQLSBZGHHMNWFB-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H21N3O4/c1-3-15(2)16-11-12-22-20(14-16)26-24(31-22)17-7-6-8-18(13-17)25-23(28)19-9-4-5-10-21(19)27(29)30/h4-15H,3H2,1-2H3,(H,25,28)/t15-/m0/s1.
What are the key properties of N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2-nitrobenzamide?
N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2-nitrobenzamide has a molecular weight of 415.45 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2-nitrobenzamide is sourced from PubChem (CID 2192684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).