4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]butanamide

C25H24N4O6 — CID 46454084

IUPAC4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]butanamide
SMILESCC(NC(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)c1ccc(OCc2cccnc2)cc1
InChIInChI=1S/C25H24N4O6/c1-17(19-6-9-21(10-7-19)34-16-18-4-2-12-26-15-18)27-24(30)5-3-13-28-22-11-8-20(29(32)33)14-23(22)35-25(28)31/h2,4,6-12,14-15,17H,3,5,13,16H2,1H3,(H,27,30)
InChIKeyJFSFXWRVEFCJSS-UHFFFAOYSA-N
MW476.49 g/mol
LogP4.13
Rot. Bonds10

About 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]butanamide

4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]butanamide (PubChem CID 46454084) has the molecular formula C25H24N4O6 and a molecular weight of 476.49 g/mol. Its IUPAC name is 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]butanamide.

Molecular Properties

Compound Name4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]butanamide
PubChem CID46454084
Molecular FormulaC25H24N4O6
Molecular Weight476.49 g/mol
Exact Mass476.17
IUPAC Name4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]butanamide
SMILESCC(NC(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)c1ccc(OCc2cccnc2)cc1
InChIInChI=1S/C25H24N4O6/c1-17(19-6-9-21(10-7-19)34-16-18-4-2-12-26-15-18)27-24(30)5-3-13-28-22-11-8-20(29(32)33)14-23(22)35-25(28)31/h2,4,6-12,14-15,17H,3,5,13,16H2,1H3,(H,27,30)
InChIKeyJFSFXWRVEFCJSS-UHFFFAOYSA-N
XLogP4.13
TPSA129.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 54.13
H-Bond Donors ≤ 51
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

3-(2-oxo-1,3-benzoxazol-3-yl)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]propanamide
CID 55693153
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)butanamide
CID 51210606
N-[(4-ethoxyphenyl)-phenylmethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 55659144
N-[1-(1-benzofuran-2-yl)ethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 46828224
N-[(2S)-1-aminopropan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 120505501
(2S)-3-methyl-2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]butanoic acid
CID 119360021
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1,3-thiazol-2-yl)butanamide
CID 9043748
methyl 2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]-1,3-thiazole-5-carboxylate
CID 18103777
N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 86948678
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(3-phenylmethoxypropyl)butanamide
CID 41365875
N-(5-methyl-1,3-thiazol-2-yl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 78813825
N-[3-(methylamino)propyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
CID 119430855

Frequently Asked Questions

What is the IUPAC name of 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]butanamide?
The IUPAC name of 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]butanamide (CID 46454084) is 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]butanamide.
What is the SMILES notation for 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]butanamide?
The canonical SMILES for 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]butanamide is CC(NC(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)c1ccc(OCc2cccnc2)cc1.
What is the InChIKey of 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]butanamide?
The InChIKey is JFSFXWRVEFCJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O6/c1-17(19-6-9-21(10-7-19)34-16-18-4-2-12-26-15-18)27-24(30)5-3-13-28-22-11-8-20(29(32)33)14-23(22)35-25(28)31/h2,4,6-12,14-15,17H,3,5,13,16H2,1H3,(H,27,30).
What are the key properties of 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]butanamide?
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]butanamide has a molecular weight of 476.49 g/mol, XLogP of 4.13, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]butanamide is sourced from PubChem (CID 46454084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).