N-[5-(5-bromo-1,3-benzoxazol-2-yl)-2-methoxyphenyl]but-2-ynamide

C18H13BrN2O3 — CID 163584736

IUPACN-[5-(5-bromo-1,3-benzoxazol-2-yl)-2-methoxyphenyl]but-2-ynamide
SMILESCC#CC(=O)Nc1cc(-c2nc3cc(Br)ccc3o2)ccc1OC
InChIInChI=1S/C18H13BrN2O3/c1-3-4-17(22)20-13-9-11(5-7-15(13)23-2)18-21-14-10-12(19)6-8-16(14)24-18/h5-10H,1-2H3,(H,20,22)
InChIKeyGKOCTHNIINMDGS-UHFFFAOYSA-N
MW385.22 g/mol
LogP4.23
Rot. Bonds3

About N-[5-(5-bromo-1,3-benzoxazol-2-yl)-2-methoxyphenyl]but-2-ynamide

N-[5-(5-bromo-1,3-benzoxazol-2-yl)-2-methoxyphenyl]but-2-ynamide (PubChem CID 163584736) has the molecular formula C18H13BrN2O3 and a molecular weight of 385.22 g/mol. Its IUPAC name is N-[5-(5-bromo-1,3-benzoxazol-2-yl)-2-methoxyphenyl]but-2-ynamide.

Molecular Properties

Compound NameN-[5-(5-bromo-1,3-benzoxazol-2-yl)-2-methoxyphenyl]but-2-ynamide
PubChem CID163584736
Molecular FormulaC18H13BrN2O3
Molecular Weight385.22 g/mol
Exact Mass384.01
IUPAC NameN-[5-(5-bromo-1,3-benzoxazol-2-yl)-2-methoxyphenyl]but-2-ynamide
SMILESCC#CC(=O)Nc1cc(-c2nc3cc(Br)ccc3o2)ccc1OC
InChIInChI=1S/C18H13BrN2O3/c1-3-4-17(22)20-13-9-11(5-7-15(13)23-2)18-21-14-10-12(19)6-8-16(14)24-18/h5-10H,1-2H3,(H,20,22)
InChIKeyGKOCTHNIINMDGS-UHFFFAOYSA-N
XLogP4.23
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.22
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenoxy)-N-[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-methylpropanamide
CID 30307951
4-bromo-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]benzamide
CID 3322598
5-bromo-2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazole
CID 169336974
5-bromo-2-methoxy-N-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 1341227
5-bromo-N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2-methoxybenzamide
CID 23989159
N-[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-4-propan-2-ylbenzamide
CID 3815714
2,4-dichloro-N-[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 1144216
3-bromo-N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-4-methoxybenzamide
CID 3327484
6-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamoylamino]hexanoic acid
CID 10320561
2-(4-chlorophenoxy)-N-[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-methylpropanamide
CID 30307954
5-bromo-N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-2-methoxybenzamide
CID 4254210
N-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]-4-methoxybenzamide
CID 3161340

Frequently Asked Questions

What is the IUPAC name of N-[5-(5-bromo-1,3-benzoxazol-2-yl)-2-methoxyphenyl]but-2-ynamide?
The IUPAC name of N-[5-(5-bromo-1,3-benzoxazol-2-yl)-2-methoxyphenyl]but-2-ynamide (CID 163584736) is N-[5-(5-bromo-1,3-benzoxazol-2-yl)-2-methoxyphenyl]but-2-ynamide.
What is the SMILES notation for N-[5-(5-bromo-1,3-benzoxazol-2-yl)-2-methoxyphenyl]but-2-ynamide?
The canonical SMILES for N-[5-(5-bromo-1,3-benzoxazol-2-yl)-2-methoxyphenyl]but-2-ynamide is CC#CC(=O)Nc1cc(-c2nc3cc(Br)ccc3o2)ccc1OC.
What is the InChIKey of N-[5-(5-bromo-1,3-benzoxazol-2-yl)-2-methoxyphenyl]but-2-ynamide?
The InChIKey is GKOCTHNIINMDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN2O3/c1-3-4-17(22)20-13-9-11(5-7-15(13)23-2)18-21-14-10-12(19)6-8-16(14)24-18/h5-10H,1-2H3,(H,20,22).
What are the key properties of N-[5-(5-bromo-1,3-benzoxazol-2-yl)-2-methoxyphenyl]but-2-ynamide?
N-[5-(5-bromo-1,3-benzoxazol-2-yl)-2-methoxyphenyl]but-2-ynamide has a molecular weight of 385.22 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5-bromo-1,3-benzoxazol-2-yl)-2-methoxyphenyl]but-2-ynamide is sourced from PubChem (CID 163584736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).