N-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-4-nitrobenzamide

C22H22N4O5 — CID 25495650

IUPACN-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-4-nitrobenzamide
SMILESO=C(NCCC(=O)N1CCC(c2nc3ccccc3o2)CC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H22N4O5/c27-20(9-12-23-21(28)15-5-7-17(8-6-15)26(29)30)25-13-10-16(11-14-25)22-24-18-3-1-2-4-19(18)31-22/h1-8,16H,9-14H2,(H,23,28)
InChIKeyOJGRHWMDJAZTEW-UHFFFAOYSA-N
MW422.44 g/mol
LogP3.26
Rot. Bonds6

About N-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-4-nitrobenzamide

N-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-4-nitrobenzamide (PubChem CID 25495650) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is N-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-4-nitrobenzamide
PubChem CID25495650
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC NameN-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-4-nitrobenzamide
SMILESO=C(NCCC(=O)N1CCC(c2nc3ccccc3o2)CC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H22N4O5/c27-20(9-12-23-21(28)15-5-7-17(8-6-15)26(29)30)25-13-10-16(11-14-25)22-24-18-3-1-2-4-19(18)31-22/h1-8,16H,9-14H2,(H,23,28)
InChIKeyOJGRHWMDJAZTEW-UHFFFAOYSA-N
XLogP3.26
TPSA118.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-4-nitrobenzamide?
The IUPAC name of N-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-4-nitrobenzamide (CID 25495650) is N-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-4-nitrobenzamide?
The canonical SMILES for N-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-4-nitrobenzamide is O=C(NCCC(=O)N1CCC(c2nc3ccccc3o2)CC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-4-nitrobenzamide?
The InChIKey is OJGRHWMDJAZTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5/c27-20(9-12-23-21(28)15-5-7-17(8-6-15)26(29)30)25-13-10-16(11-14-25)22-24-18-3-1-2-4-19(18)31-22/h1-8,16H,9-14H2,(H,23,28).
What are the key properties of N-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-4-nitrobenzamide?
N-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-4-nitrobenzamide has a molecular weight of 422.44 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-4-nitrobenzamide is sourced from PubChem (CID 25495650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).