4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(piperidin-3-ylmethyl)butanamide

C17H22N4O5 — CID 119461235

IUPAC4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(piperidin-3-ylmethyl)butanamide
SMILESO=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)NCC1CCCNC1
InChIInChI=1S/C17H22N4O5/c22-16(19-11-12-3-1-7-18-10-12)4-2-8-20-14-6-5-13(21(24)25)9-15(14)26-17(20)23/h5-6,9,12,18H,1-4,7-8,10-11H2,(H,19,22)
InChIKeyZKXLDQRVLDIHAR-UHFFFAOYSA-N
MW362.39 g/mol
LogP1.40
Rot. Bonds7

About 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(piperidin-3-ylmethyl)butanamide

4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(piperidin-3-ylmethyl)butanamide (PubChem CID 119461235) has the molecular formula C17H22N4O5 and a molecular weight of 362.39 g/mol. Its IUPAC name is 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(piperidin-3-ylmethyl)butanamide.

Molecular Properties

Compound Name4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(piperidin-3-ylmethyl)butanamide
PubChem CID119461235
Molecular FormulaC17H22N4O5
Molecular Weight362.39 g/mol
Exact Mass362.16
IUPAC Name4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(piperidin-3-ylmethyl)butanamide
SMILESO=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)NCC1CCCNC1
InChIInChI=1S/C17H22N4O5/c22-16(19-11-12-3-1-7-18-10-12)4-2-8-20-14-6-5-13(21(24)25)9-15(14)26-17(20)23/h5-6,9,12,18H,1-4,7-8,10-11H2,(H,19,22)
InChIKeyZKXLDQRVLDIHAR-UHFFFAOYSA-N
XLogP1.40
TPSA119.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 51.40
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'}

Analyze 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(piperidin-3-ylmethyl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-aminocyclohexyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
CID 119475770
N'-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]cyclopropanecarbohydrazide
CID 102604014
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide
CID 18157167
N-(2-methylcyclohexyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 46612248
N-[3-(methylamino)propyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
CID 119430855
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-oxo-2-(propylamino)ethyl]butanamide
CID 18162823
N-(4-iodophenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 29404497
N-[2-(aminomethyl)cyclohexyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
CID 119610183
3-[4-(3-aminopiperidin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 119378530
N-[(2-chlorophenyl)methyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 9209788
3-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 119410474
2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 55415549

Frequently Asked Questions

What is the IUPAC name of 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(piperidin-3-ylmethyl)butanamide?
The IUPAC name of 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(piperidin-3-ylmethyl)butanamide (CID 119461235) is 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(piperidin-3-ylmethyl)butanamide.
What is the SMILES notation for 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(piperidin-3-ylmethyl)butanamide?
The canonical SMILES for 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(piperidin-3-ylmethyl)butanamide is O=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)NCC1CCCNC1.
What is the InChIKey of 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(piperidin-3-ylmethyl)butanamide?
The InChIKey is ZKXLDQRVLDIHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5/c22-16(19-11-12-3-1-7-18-10-12)4-2-8-20-14-6-5-13(21(24)25)9-15(14)26-17(20)23/h5-6,9,12,18H,1-4,7-8,10-11H2,(H,19,22).
What are the key properties of 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(piperidin-3-ylmethyl)butanamide?
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(piperidin-3-ylmethyl)butanamide has a molecular weight of 362.39 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(piperidin-3-ylmethyl)butanamide is sourced from PubChem (CID 119461235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).