[4-[3-[(2-amino-1,3-oxazole-4-carbonyl)amino]-4-bromophenyl]piperazin-1-yl]-methylborinic acid

C15H19BBrN5O3 — CID 153280788

IUPAC[4-[3-[(2-amino-1,3-oxazole-4-carbonyl)amino]-4-bromophenyl]piperazin-1-yl]-methylborinic acid
SMILESCB(O)N1CCN(c2ccc(Br)c(NC(=O)c3coc(N)n3)c2)CC1
InChIInChI=1S/C15H19BBrN5O3/c1-16(24)22-6-4-21(5-7-22)10-2-3-11(17)12(8-10)19-14(23)13-9-25-15(18)20-13/h2-3,8-9,24H,4-7H2,1H3,(H2,18,20)(H,19,23)
InChIKeyFDRVPIDRRMEMHR-UHFFFAOYSA-N
MW408.07 g/mol
LogP1.50
Rot. Bonds4

About [4-[3-[(2-amino-1,3-oxazole-4-carbonyl)amino]-4-bromophenyl]piperazin-1-yl]-methylborinic acid

[4-[3-[(2-amino-1,3-oxazole-4-carbonyl)amino]-4-bromophenyl]piperazin-1-yl]-methylborinic acid (PubChem CID 153280788) has the molecular formula C15H19BBrN5O3 and a molecular weight of 408.07 g/mol. Its IUPAC name is [4-[3-[(2-amino-1,3-oxazole-4-carbonyl)amino]-4-bromophenyl]piperazin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[4-[3-[(2-amino-1,3-oxazole-4-carbonyl)amino]-4-bromophenyl]piperazin-1-yl]-methylborinic acid
PubChem CID153280788
Molecular FormulaC15H19BBrN5O3
Molecular Weight408.07 g/mol
Exact Mass407.08
IUPAC Name[4-[3-[(2-amino-1,3-oxazole-4-carbonyl)amino]-4-bromophenyl]piperazin-1-yl]-methylborinic acid
SMILESCB(O)N1CCN(c2ccc(Br)c(NC(=O)c3coc(N)n3)c2)CC1
InChIInChI=1S/C15H19BBrN5O3/c1-16(24)22-6-4-21(5-7-22)10-2-3-11(17)12(8-10)19-14(23)13-9-25-15(18)20-13/h2-3,8-9,24H,4-7H2,1H3,(H2,18,20)(H,19,23)
InChIKeyFDRVPIDRRMEMHR-UHFFFAOYSA-N
XLogP1.50
TPSA107.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.07
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-[[4-[3-[(2-amino-1,3-oxazole-4-carbonyl)amino]-4-bromophenyl]-2-oxopiperazin-1-yl]methyl]azetidin-1-yl]-methylborinic acid
CID 153280790
2-amino-N-[2-bromo-5-[4-[(1-methylazetidin-3-yl)methyl]piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide
CID 153280785
2-amino-N-[2-bromo-5-[4-(3-chloropropylsulfonyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide
CID 135187010
2-amino-N-[5-(4-ethenylsulfanylpiperazin-1-yl)-2-methylphenyl]-1,3-oxazole-4-carboxamide
CID 166955537
2-amino-N-(2-chloro-5-piperazin-1-ylphenyl)-1,3-oxazole-4-carboxamide
CID 135198585
6-bromo-N-[4-(4-methylpiperazin-1-yl)-2-piperidin-1-ylphenyl]pyridine-2-carboxamide
CID 151398245
N-(2-bromophenyl)-5-(4-methylpiperazin-1-yl)pyridine-2-carboxamide
CID 109186568
2-amino-N-(5-methyl-1,2-oxazol-3-yl)-1,3-oxazole-4-carboxamide
CID 110865548
1-(2-bromo-5-morpholin-4-ylphenyl)-3-ethoxyurea
CID 126831122
2-amino-N-[2-chloro-5-(1H-pyrazol-4-yl)phenyl]-1,3-oxazole-4-carboxamide
CID 146263255
5-[(2-bromo-5-chlorophenyl)carbamoyl]furan-3-carboxylic acid
CID 113432385
[4-[3-[[2-(1-benzofuran-5-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid
CID 59569543

Frequently Asked Questions

What is the IUPAC name of [4-[3-[(2-amino-1,3-oxazole-4-carbonyl)amino]-4-bromophenyl]piperazin-1-yl]-methylborinic acid?
The IUPAC name of [4-[3-[(2-amino-1,3-oxazole-4-carbonyl)amino]-4-bromophenyl]piperazin-1-yl]-methylborinic acid (CID 153280788) is [4-[3-[(2-amino-1,3-oxazole-4-carbonyl)amino]-4-bromophenyl]piperazin-1-yl]-methylborinic acid.
What is the SMILES notation for [4-[3-[(2-amino-1,3-oxazole-4-carbonyl)amino]-4-bromophenyl]piperazin-1-yl]-methylborinic acid?
The canonical SMILES for [4-[3-[(2-amino-1,3-oxazole-4-carbonyl)amino]-4-bromophenyl]piperazin-1-yl]-methylborinic acid is CB(O)N1CCN(c2ccc(Br)c(NC(=O)c3coc(N)n3)c2)CC1.
What is the InChIKey of [4-[3-[(2-amino-1,3-oxazole-4-carbonyl)amino]-4-bromophenyl]piperazin-1-yl]-methylborinic acid?
The InChIKey is FDRVPIDRRMEMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BBrN5O3/c1-16(24)22-6-4-21(5-7-22)10-2-3-11(17)12(8-10)19-14(23)13-9-25-15(18)20-13/h2-3,8-9,24H,4-7H2,1H3,(H2,18,20)(H,19,23).
What are the key properties of [4-[3-[(2-amino-1,3-oxazole-4-carbonyl)amino]-4-bromophenyl]piperazin-1-yl]-methylborinic acid?
[4-[3-[(2-amino-1,3-oxazole-4-carbonyl)amino]-4-bromophenyl]piperazin-1-yl]-methylborinic acid has a molecular weight of 408.07 g/mol, XLogP of 1.50, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(2-amino-1,3-oxazole-4-carbonyl)amino]-4-bromophenyl]piperazin-1-yl]-methylborinic acid is sourced from PubChem (CID 153280788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).