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

C19H24BBrN6O4 — CID 153280790

IUPAC[3-[[4-[3-[(2-amino-1,3-oxazole-4-carbonyl)amino]-4-bromophenyl]-2-oxopiperazin-1-yl]methyl]azetidin-1-yl]-methylborinic acid
SMILESCB(O)N1CC(CN2CCN(c3ccc(Br)c(NC(=O)c4coc(N)n4)c3)CC2=O)C1
InChIInChI=1S/C19H24BBrN6O4/c1-20(30)27-8-12(9-27)7-26-5-4-25(10-17(26)28)13-2-3-14(21)15(6-13)23-18(29)16-11-31-19(22)24-16/h2-3,6,11-12,30H,4-5,7-10H2,1H3,(H2,22,24)(H,23,29)
InChIKeyCFLIKTJXROVOTC-UHFFFAOYSA-N
MW491.16 g/mol
LogP0.96
Rot. Bonds6

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

[3-[[4-[3-[(2-amino-1,3-oxazole-4-carbonyl)amino]-4-bromophenyl]-2-oxopiperazin-1-yl]methyl]azetidin-1-yl]-methylborinic acid (PubChem CID 153280790) has the molecular formula C19H24BBrN6O4 and a molecular weight of 491.16 g/mol. Its IUPAC name is [3-[[4-[3-[(2-amino-1,3-oxazole-4-carbonyl)amino]-4-bromophenyl]-2-oxopiperazin-1-yl]methyl]azetidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[3-[[4-[3-[(2-amino-1,3-oxazole-4-carbonyl)amino]-4-bromophenyl]-2-oxopiperazin-1-yl]methyl]azetidin-1-yl]-methylborinic acid
PubChem CID153280790
Molecular FormulaC19H24BBrN6O4
Molecular Weight491.16 g/mol
Exact Mass490.11
IUPAC Name[3-[[4-[3-[(2-amino-1,3-oxazole-4-carbonyl)amino]-4-bromophenyl]-2-oxopiperazin-1-yl]methyl]azetidin-1-yl]-methylborinic acid
SMILESCB(O)N1CC(CN2CCN(c3ccc(Br)c(NC(=O)c4coc(N)n4)c3)CC2=O)C1
InChIInChI=1S/C19H24BBrN6O4/c1-20(30)27-8-12(9-27)7-26-5-4-25(10-17(26)28)13-2-3-14(21)15(6-13)23-18(29)16-11-31-19(22)24-16/h2-3,6,11-12,30H,4-5,7-10H2,1H3,(H2,22,24)(H,23,29)
InChIKeyCFLIKTJXROVOTC-UHFFFAOYSA-N
XLogP0.96
TPSA128.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.16
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-[(2-amino-1,3-oxazole-4-carbonyl)amino]-4-bromophenyl]piperazin-1-yl]-methylborinic acid
CID 153280788
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
N-[2-bromo-6-[4-[(1-methylazetidin-3-yl)methyl]-3-oxopiperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide
CID 156907415
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
4-(3-amino-4-bromophenyl)-1-(azetidin-3-ylmethyl)piperazin-2-one
CID 135198603
6-bromo-N-[4-(4-methylpiperazin-1-yl)-2-piperidin-1-ylphenyl]pyridine-2-carboxamide
CID 151398245
2-amino-N-[2-chloro-5-[4-[[3-(methylamino)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]phenyl]-1,3-oxazole-4-carboxamide
CID 135198519
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-(2-amino-3-pyridinyl)-N-[5-(3-hydroxypyrrolidin-1-yl)-1-methylindazol-6-yl]-1,3-oxazole-4-carboxamide
CID 118608421

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[3-[(2-amino-1,3-oxazole-4-carbonyl)amino]-4-bromophenyl]-2-oxopiperazin-1-yl]methyl]azetidin-1-yl]-methylborinic acid?
The IUPAC name of [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) is [3-[[4-[3-[(2-amino-1,3-oxazole-4-carbonyl)amino]-4-bromophenyl]-2-oxopiperazin-1-yl]methyl]azetidin-1-yl]-methylborinic acid.
What is the SMILES notation for [3-[[4-[3-[(2-amino-1,3-oxazole-4-carbonyl)amino]-4-bromophenyl]-2-oxopiperazin-1-yl]methyl]azetidin-1-yl]-methylborinic acid?
The canonical SMILES for [3-[[4-[3-[(2-amino-1,3-oxazole-4-carbonyl)amino]-4-bromophenyl]-2-oxopiperazin-1-yl]methyl]azetidin-1-yl]-methylborinic acid is CB(O)N1CC(CN2CCN(c3ccc(Br)c(NC(=O)c4coc(N)n4)c3)CC2=O)C1.
What is the InChIKey of [3-[[4-[3-[(2-amino-1,3-oxazole-4-carbonyl)amino]-4-bromophenyl]-2-oxopiperazin-1-yl]methyl]azetidin-1-yl]-methylborinic acid?
The InChIKey is CFLIKTJXROVOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BBrN6O4/c1-20(30)27-8-12(9-27)7-26-5-4-25(10-17(26)28)13-2-3-14(21)15(6-13)23-18(29)16-11-31-19(22)24-16/h2-3,6,11-12,30H,4-5,7-10H2,1H3,(H2,22,24)(H,23,29).
What are the key properties of [3-[[4-[3-[(2-amino-1,3-oxazole-4-carbonyl)amino]-4-bromophenyl]-2-oxopiperazin-1-yl]methyl]azetidin-1-yl]-methylborinic acid?
[3-[[4-[3-[(2-amino-1,3-oxazole-4-carbonyl)amino]-4-bromophenyl]-2-oxopiperazin-1-yl]methyl]azetidin-1-yl]-methylborinic acid has a molecular weight of 491.16 g/mol, XLogP of 0.96, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[3-[(2-amino-1,3-oxazole-4-carbonyl)amino]-4-bromophenyl]-2-oxopiperazin-1-yl]methyl]azetidin-1-yl]-methylborinic acid is sourced from PubChem (CID 153280790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).