N-[2-bromo-6-[4-[(1-methylazetidin-3-yl)methyl]-3-oxopiperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide

C19H22BrN5O3 — CID 156907415

IUPACN-[2-bromo-6-[4-[(1-methylazetidin-3-yl)methyl]-3-oxopiperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide
SMILESCN1CC(CN2CCN(c3cccc(Br)c3NC(=O)c3cocn3)CC2=O)C1
InChIInChI=1S/C19H22BrN5O3/c1-23-7-13(8-23)9-25-6-5-24(10-17(25)26)16-4-2-3-14(20)18(16)22-19(27)15-11-28-12-21-15/h2-4,11-13H,5-10H2,1H3,(H,22,27)
InChIKeyCJZLOWSXEZXPAT-UHFFFAOYSA-N
MW448.32 g/mol
LogP1.90
Rot. Bonds5

About N-[2-bromo-6-[4-[(1-methylazetidin-3-yl)methyl]-3-oxopiperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide

N-[2-bromo-6-[4-[(1-methylazetidin-3-yl)methyl]-3-oxopiperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide (PubChem CID 156907415) has the molecular formula C19H22BrN5O3 and a molecular weight of 448.32 g/mol. Its IUPAC name is N-[2-bromo-6-[4-[(1-methylazetidin-3-yl)methyl]-3-oxopiperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-bromo-6-[4-[(1-methylazetidin-3-yl)methyl]-3-oxopiperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide
PubChem CID156907415
Molecular FormulaC19H22BrN5O3
Molecular Weight448.32 g/mol
Exact Mass447.09
IUPAC NameN-[2-bromo-6-[4-[(1-methylazetidin-3-yl)methyl]-3-oxopiperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide
SMILESCN1CC(CN2CCN(c3cccc(Br)c3NC(=O)c3cocn3)CC2=O)C1
InChIInChI=1S/C19H22BrN5O3/c1-23-7-13(8-23)9-25-6-5-24(10-17(25)26)16-4-2-3-14(20)18(16)22-19(27)15-11-28-12-21-15/h2-4,11-13H,5-10H2,1H3,(H,22,27)
InChIKeyCJZLOWSXEZXPAT-UHFFFAOYSA-N
XLogP1.90
TPSA81.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.32
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-6-[4-[(1-methylazetidin-3-yl)methyl]-3-oxopiperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[2-bromo-6-[4-[(1-methylazetidin-3-yl)methyl]-3-oxopiperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide (CID 156907415) is N-[2-bromo-6-[4-[(1-methylazetidin-3-yl)methyl]-3-oxopiperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[2-bromo-6-[4-[(1-methylazetidin-3-yl)methyl]-3-oxopiperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[2-bromo-6-[4-[(1-methylazetidin-3-yl)methyl]-3-oxopiperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide is CN1CC(CN2CCN(c3cccc(Br)c3NC(=O)c3cocn3)CC2=O)C1.
What is the InChIKey of N-[2-bromo-6-[4-[(1-methylazetidin-3-yl)methyl]-3-oxopiperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide?
The InChIKey is CJZLOWSXEZXPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN5O3/c1-23-7-13(8-23)9-25-6-5-24(10-17(25)26)16-4-2-3-14(20)18(16)22-19(27)15-11-28-12-21-15/h2-4,11-13H,5-10H2,1H3,(H,22,27).
What are the key properties of N-[2-bromo-6-[4-[(1-methylazetidin-3-yl)methyl]-3-oxopiperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide?
N-[2-bromo-6-[4-[(1-methylazetidin-3-yl)methyl]-3-oxopiperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide has a molecular weight of 448.32 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bromo-6-[4-[(1-methylazetidin-3-yl)methyl]-3-oxopiperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 156907415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).