2-amino-N-[2-bromo-5-[4-[(1-methylazetidin-3-yl)methyl]piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide

C19H25BrN6O2 — CID 153280785

IUPAC2-amino-N-[2-bromo-5-[4-[(1-methylazetidin-3-yl)methyl]piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide
SMILESCN1CC(CN2CCN(c3ccc(Br)c(NC(=O)c4coc(N)n4)c3)CC2)C1
InChIInChI=1S/C19H25BrN6O2/c1-24-9-13(10-24)11-25-4-6-26(7-5-25)14-2-3-15(20)16(8-14)22-18(27)17-12-28-19(21)23-17/h2-3,8,12-13H,4-7,9-11H2,1H3,(H2,21,23)(H,22,27)
InChIKeyTYKJKZAYDVUBSK-UHFFFAOYSA-N
MW449.35 g/mol
LogP1.96
Rot. Bonds5

About 2-amino-N-[2-bromo-5-[4-[(1-methylazetidin-3-yl)methyl]piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide

2-amino-N-[2-bromo-5-[4-[(1-methylazetidin-3-yl)methyl]piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide (PubChem CID 153280785) has the molecular formula C19H25BrN6O2 and a molecular weight of 449.35 g/mol. Its IUPAC name is 2-amino-N-[2-bromo-5-[4-[(1-methylazetidin-3-yl)methyl]piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-[2-bromo-5-[4-[(1-methylazetidin-3-yl)methyl]piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide
PubChem CID153280785
Molecular FormulaC19H25BrN6O2
Molecular Weight449.35 g/mol
Exact Mass448.12
IUPAC Name2-amino-N-[2-bromo-5-[4-[(1-methylazetidin-3-yl)methyl]piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide
SMILESCN1CC(CN2CCN(c3ccc(Br)c(NC(=O)c4coc(N)n4)c3)CC2)C1
InChIInChI=1S/C19H25BrN6O2/c1-24-9-13(10-24)11-25-4-6-26(7-5-25)14-2-3-15(20)16(8-14)22-18(27)17-12-28-19(21)23-17/h2-3,8,12-13H,4-7,9-11H2,1H3,(H2,21,23)(H,22,27)
InChIKeyTYKJKZAYDVUBSK-UHFFFAOYSA-N
XLogP1.96
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
[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-(3-chloropropylsulfonyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide
CID 135187010
2-amino-N-(2-chloro-5-piperazin-1-ylphenyl)-1,3-oxazole-4-carboxamide
CID 135198585
2-amino-N-[5-(4-ethenylsulfanylpiperazin-1-yl)-2-methylphenyl]-1,3-oxazole-4-carboxamide
CID 166955537
1-[(1-methylazetidin-3-yl)methyl]-4-(4-methylphenyl)piperazine
CID 135217005
6-bromo-N-[4-(4-methylpiperazin-1-yl)-2-piperidin-1-ylphenyl]pyridine-2-carboxamide
CID 151398245
1-[2-amino-5-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]ethanone
CID 104612490
N-(2-bromophenyl)-5-(4-methylpiperazin-1-yl)pyridine-2-carboxamide
CID 109186568
N-[2-bromo-6-[4-[(1-methylazetidin-3-yl)methyl]-3-oxopiperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide
CID 156907415
1-(2-bromo-5-morpholin-4-ylphenyl)-3-ethoxyurea
CID 126831122
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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-bromo-5-[4-[(1-methylazetidin-3-yl)methyl]piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-amino-N-[2-bromo-5-[4-[(1-methylazetidin-3-yl)methyl]piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide (CID 153280785) is 2-amino-N-[2-bromo-5-[4-[(1-methylazetidin-3-yl)methyl]piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-amino-N-[2-bromo-5-[4-[(1-methylazetidin-3-yl)methyl]piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-amino-N-[2-bromo-5-[4-[(1-methylazetidin-3-yl)methyl]piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide is CN1CC(CN2CCN(c3ccc(Br)c(NC(=O)c4coc(N)n4)c3)CC2)C1.
What is the InChIKey of 2-amino-N-[2-bromo-5-[4-[(1-methylazetidin-3-yl)methyl]piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide?
The InChIKey is TYKJKZAYDVUBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN6O2/c1-24-9-13(10-24)11-25-4-6-26(7-5-25)14-2-3-15(20)16(8-14)22-18(27)17-12-28-19(21)23-17/h2-3,8,12-13H,4-7,9-11H2,1H3,(H2,21,23)(H,22,27).
What are the key properties of 2-amino-N-[2-bromo-5-[4-[(1-methylazetidin-3-yl)methyl]piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide?
2-amino-N-[2-bromo-5-[4-[(1-methylazetidin-3-yl)methyl]piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide has a molecular weight of 449.35 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-bromo-5-[4-[(1-methylazetidin-3-yl)methyl]piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 153280785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).