N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]formamide;4-bromo-N-pent-4-yn-2-ylbenzamide;ethane

C26H32BrN3O4 — CID 143121080

IUPACN-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]formamide;4-bromo-N-pent-4-yn-2-ylbenzamide;ethane
SMILESC#CCC(C)NC(=O)c1ccc(Br)cc1.CC.CC.O=CNCC(=O)c1nc2ccccc2o1
InChIInChI=1S/C12H12BrNO.C10H8N2O3.2C2H6/c1-3-4-9(2)14-12(15)10-5-7-11(13)8-6-10;13-6-11-5-8(14)10-12-7-3-1-2-4-9(7)15-10;2*1-2/h1,5-9H,4H2,2H3,(H,14,15);1-4,6H,5H2,(H,11,13);2*1-2H3
InChIKeyJJTCJBTURDIJOH-UHFFFAOYSA-N
MW530.46 g/mol
LogP5.40
Rot. Bonds7

About N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]formamide;4-bromo-N-pent-4-yn-2-ylbenzamide;ethane

N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]formamide;4-bromo-N-pent-4-yn-2-ylbenzamide;ethane (PubChem CID 143121080) has the molecular formula C26H32BrN3O4 and a molecular weight of 530.46 g/mol. Its IUPAC name is N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]formamide;4-bromo-N-pent-4-yn-2-ylbenzamide;ethane.

Molecular Properties

Compound NameN-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]formamide;4-bromo-N-pent-4-yn-2-ylbenzamide;ethane
PubChem CID143121080
Molecular FormulaC26H32BrN3O4
Molecular Weight530.46 g/mol
Exact Mass529.16
IUPAC NameN-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]formamide;4-bromo-N-pent-4-yn-2-ylbenzamide;ethane
SMILESC#CCC(C)NC(=O)c1ccc(Br)cc1.CC.CC.O=CNCC(=O)c1nc2ccccc2o1
InChIInChI=1S/C12H12BrNO.C10H8N2O3.2C2H6/c1-3-4-9(2)14-12(15)10-5-7-11(13)8-6-10;13-6-11-5-8(14)10-12-7-3-1-2-4-9(7)15-10;2*1-2/h1,5-9H,4H2,2H3,(H,14,15);1-4,6H,5H2,(H,11,13);2*1-2H3
InChIKeyJJTCJBTURDIJOH-UHFFFAOYSA-N
XLogP5.40
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.46
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]formamide;ethylbenzene
CID 142192293
2-oxo-N-pent-4-yn-2-ylchromene-3-carboxamide
CID 115661722
4-bromo-N-(4-methylsulfanylbutan-2-yl)benzamide
CID 115636139
N-[1-[[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]amino]-1-oxo-4-phenylpentan-2-yl]-6-(2-chlorophenyl)pyridine-3-carboxamide;ethane
CID 142831945
N-[1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-1-oxo-3-(1H-1,2,4-triazol-5-yl)propan-2-yl]-4-bromobenzamide
CID 11533782
2,6-dichloro-N-pent-4-yn-2-ylpyridine-4-carboxamide
CID 115661799
4-bromo-N-heptan-2-ylbenzamide
CID 3735409
N-[1-(1,3-benzoxazol-2-yl)ethyl]pyridine-4-carboxamide
CID 110278958
N-pent-4-yn-2-yl-2,3-dihydro-1H-indene-5-carboxamide
CID 115661886
N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-fluoro-4-phenylbutanamide
CID 142191483
N-[(1R)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-4-methoxybenzamide
CID 9049434
N-[(2R)-4-phenylbutan-2-yl]-2-propan-2-yl-1,3-benzoxazole-6-carboxamide
CID 95074884

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]formamide;4-bromo-N-pent-4-yn-2-ylbenzamide;ethane?
The IUPAC name of N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]formamide;4-bromo-N-pent-4-yn-2-ylbenzamide;ethane (CID 143121080) is N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]formamide;4-bromo-N-pent-4-yn-2-ylbenzamide;ethane.
What is the SMILES notation for N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]formamide;4-bromo-N-pent-4-yn-2-ylbenzamide;ethane?
The canonical SMILES for N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]formamide;4-bromo-N-pent-4-yn-2-ylbenzamide;ethane is C#CCC(C)NC(=O)c1ccc(Br)cc1.CC.CC.O=CNCC(=O)c1nc2ccccc2o1.
What is the InChIKey of N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]formamide;4-bromo-N-pent-4-yn-2-ylbenzamide;ethane?
The InChIKey is JJTCJBTURDIJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO.C10H8N2O3.2C2H6/c1-3-4-9(2)14-12(15)10-5-7-11(13)8-6-10;13-6-11-5-8(14)10-12-7-3-1-2-4-9(7)15-10;2*1-2/h1,5-9H,4H2,2H3,(H,14,15);1-4,6H,5H2,(H,11,13);2*1-2H3.
What are the key properties of N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]formamide;4-bromo-N-pent-4-yn-2-ylbenzamide;ethane?
N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]formamide;4-bromo-N-pent-4-yn-2-ylbenzamide;ethane has a molecular weight of 530.46 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]formamide;4-bromo-N-pent-4-yn-2-ylbenzamide;ethane is sourced from PubChem (CID 143121080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).