2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]-N-(oxolan-2-ylmethyl)benzamide

C23H24N4O7 — CID 55415549

IUPAC2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)Nc1ccccc1C(=O)NCC1CCCO1
InChIInChI=1S/C23H24N4O7/c28-21(8-3-11-26-19-10-9-15(27(31)32)13-20(19)34-23(26)30)25-18-7-2-1-6-17(18)22(29)24-14-16-5-4-12-33-16/h1-2,6-7,9-10,13,16H,3-5,8,11-12,14H2,(H,24,29)(H,25,28)
InChIKeyLOFSSWQNKIGIGX-UHFFFAOYSA-N
MW468.47 g/mol
LogP2.83
Rot. Bonds9

About 2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]-N-(oxolan-2-ylmethyl)benzamide

2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 55415549) has the molecular formula C23H24N4O7 and a molecular weight of 468.47 g/mol. Its IUPAC name is 2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID55415549
Molecular FormulaC23H24N4O7
Molecular Weight468.47 g/mol
Exact Mass468.16
IUPAC Name2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)Nc1ccccc1C(=O)NCC1CCCO1
InChIInChI=1S/C23H24N4O7/c28-21(8-3-11-26-19-10-9-15(27(31)32)13-20(19)34-23(26)30)25-18-7-2-1-6-17(18)22(29)24-14-16-5-4-12-33-16/h1-2,6-7,9-10,13,16H,3-5,8,11-12,14H2,(H,24,29)(H,25,28)
InChIKeyLOFSSWQNKIGIGX-UHFFFAOYSA-N
XLogP2.83
TPSA145.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 52.83
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

4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 55676806
N-cyclopropyl-2-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzamide
CID 55366968
2-[3-[(4-nitrophenyl)sulfonylamino]propanoylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 17193049
2-[[2-(3-nitrophenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 17361743
N'-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]cyclopropanecarbohydrazide
CID 102604014
[2-(2-acetylanilino)-2-oxoethyl] 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 55403500
N-(2-methylpropyl)-2-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzamide
CID 134044678
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(piperidin-3-ylmethyl)butanamide
CID 119461235
2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 40976161
N-(4-chloro-2-methylphenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 26702338
N-(2-methoxyphenyl)-4-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzamide
CID 27826809
2-[(2-nitrobenzoyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 42426628

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]-N-(oxolan-2-ylmethyl)benzamide (CID 55415549) is 2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]-N-(oxolan-2-ylmethyl)benzamide is O=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)Nc1ccccc1C(=O)NCC1CCCO1.
What is the InChIKey of 2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is LOFSSWQNKIGIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O7/c28-21(8-3-11-26-19-10-9-15(27(31)32)13-20(19)34-23(26)30)25-18-7-2-1-6-17(18)22(29)24-14-16-5-4-12-33-16/h1-2,6-7,9-10,13,16H,3-5,8,11-12,14H2,(H,24,29)(H,25,28).
What are the key properties of 2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]-N-(oxolan-2-ylmethyl)benzamide?
2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 468.47 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 55415549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).