cyclobutyl-[4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]methanone

C17H20N4O4 — CID 75424908

IUPACcyclobutyl-[4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]methanone
SMILESO=C(C1CCC1)N1CCN(Cc2nc3cc([N+](=O)[O-])ccc3o2)CC1
InChIInChI=1S/C17H20N4O4/c22-17(12-2-1-3-12)20-8-6-19(7-9-20)11-16-18-14-10-13(21(23)24)4-5-15(14)25-16/h4-5,10,12H,1-3,6-9,11H2
InChIKeyQAIUZCVBSXWNJQ-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.18
Rot. Bonds4

About cyclobutyl-[4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]methanone

cyclobutyl-[4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]methanone (PubChem CID 75424908) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is cyclobutyl-[4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]methanone
PubChem CID75424908
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Namecyclobutyl-[4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]methanone
SMILESO=C(C1CCC1)N1CCN(Cc2nc3cc([N+](=O)[O-])ccc3o2)CC1
InChIInChI=1S/C17H20N4O4/c22-17(12-2-1-3-12)20-8-6-19(7-9-20)11-16-18-14-10-13(21(23)24)4-5-15(14)25-16/h4-5,10,12H,1-3,6-9,11H2
InChIKeyQAIUZCVBSXWNJQ-UHFFFAOYSA-N
XLogP2.18
TPSA92.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.18
H-Bond Donors ≤ 50
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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Related Compounds

[1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperidin-4-yl]methanol
CID 111913109
[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]-cyclopentylmethanone
CID 36880399
[1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperidin-3-yl]methanol
CID 111912633
cyclopentyl-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 23854345
(3R)-1-(5-nitro-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
CID 97169191
(3S,4R)-1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120760836
(1S,2S,3R)-2,3-dimethyl-4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,4-thiazinane 1-oxide
CID 96830789
[1-(5-nitro-1,3-benzoxazol-2-yl)piperidin-4-yl]methanamine
CID 71644867
[1-(1,3-benzoxazol-2-ylmethyl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 56810173
(3R)-3-methyl-4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide
CID 96831190
3-methyl-4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide
CID 71975112
[4-[[6-(3-chlorophenyl)-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-cyclopentylmethanone
CID 83290102

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of cyclobutyl-[4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]methanone (CID 75424908) is cyclobutyl-[4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for cyclobutyl-[4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for cyclobutyl-[4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]methanone is O=C(C1CCC1)N1CCN(Cc2nc3cc([N+](=O)[O-])ccc3o2)CC1.
What is the InChIKey of cyclobutyl-[4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is QAIUZCVBSXWNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4/c22-17(12-2-1-3-12)20-8-6-19(7-9-20)11-16-18-14-10-13(21(23)24)4-5-15(14)25-16/h4-5,10,12H,1-3,6-9,11H2.
What are the key properties of cyclobutyl-[4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]methanone?
cyclobutyl-[4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 344.37 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 75424908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).