2-[[4-[[(5-bromo-1H-indazole-3-carbonyl)amino]methyl]piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid

C19H20BrN5O4 — CID 141439321

IUPAC2-[[4-[[(5-bromo-1H-indazole-3-carbonyl)amino]methyl]piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)c1coc(CN2CCC(CNC(=O)c3n[nH]c4ccc(Br)cc34)CC2)n1
InChIInChI=1S/C19H20BrN5O4/c20-12-1-2-14-13(7-12)17(24-23-14)18(26)21-8-11-3-5-25(6-4-11)9-16-22-15(10-29-16)19(27)28/h1-2,7,10-11H,3-6,8-9H2,(H,21,26)(H,23,24)(H,27,28)
InChIKeyWJDZKDIIKDSQBV-UHFFFAOYSA-N
MW462.30 g/mol
LogP2.65
Rot. Bonds6

About 2-[[4-[[(5-bromo-1H-indazole-3-carbonyl)amino]methyl]piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid

2-[[4-[[(5-bromo-1H-indazole-3-carbonyl)amino]methyl]piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 141439321) has the molecular formula C19H20BrN5O4 and a molecular weight of 462.30 g/mol. Its IUPAC name is 2-[[4-[[(5-bromo-1H-indazole-3-carbonyl)amino]methyl]piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[[(5-bromo-1H-indazole-3-carbonyl)amino]methyl]piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid
PubChem CID141439321
Molecular FormulaC19H20BrN5O4
Molecular Weight462.30 g/mol
Exact Mass461.07
IUPAC Name2-[[4-[[(5-bromo-1H-indazole-3-carbonyl)amino]methyl]piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)c1coc(CN2CCC(CNC(=O)c3n[nH]c4ccc(Br)cc34)CC2)n1
InChIInChI=1S/C19H20BrN5O4/c20-12-1-2-14-13(7-12)17(24-23-14)18(26)21-8-11-3-5-25(6-4-11)9-16-22-15(10-29-16)19(27)28/h1-2,7,10-11H,3-6,8-9H2,(H,21,26)(H,23,24)(H,27,28)
InChIKeyWJDZKDIIKDSQBV-UHFFFAOYSA-N
XLogP2.65
TPSA124.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.30
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[[(5-bromo-1H-indazole-3-carbonyl)amino]methyl]piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid with MolForge

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Related Compounds

2-[(4-benzylpiperazin-1-yl)methyl]-N-(cyclopropylmethyl)-1,3-oxazole-4-carboxamide
CID 42856210
N-(cyclopropylmethyl)-2-(piperazin-1-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42855773
(5-bromo-1H-indazol-3-yl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119646742
N-(cyclopropylmethyl)-5-methyl-1H-indazole-3-carboxamide
CID 78869607
2-(piperidin-1-ylmethyl)-1,3-oxazole-4-carboxylic acid
CID 68621530
2-[(4-benzylpiperidin-1-yl)methyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-oxazole-4-carboxamide
CID 42850917
N-[(1-methylpiperidin-4-yl)methyl]-1H-indazole-3-carboxamide
CID 18695627
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-bromo-1H-indazole-3-carboxamide
CID 66636210
5-(1-aminoisoquinolin-7-yl)-N-[(1-methylpiperidin-4-yl)methyl]-1H-indazole-3-carboxamide
CID 171446161
N-(cyclopropylmethyl)-2-[[4-[(2S)-2-hydroxyhexyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986405
5-bromo-N-[1-(hydroxymethyl)cyclopropyl]-1H-indazole-3-carboxamide
CID 166150369
5-bromo-N-[2-(methylamino)propyl]-1H-indazole-3-carboxamide
CID 120831007

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(5-bromo-1H-indazole-3-carbonyl)amino]methyl]piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[[4-[[(5-bromo-1H-indazole-3-carbonyl)amino]methyl]piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid (CID 141439321) is 2-[[4-[[(5-bromo-1H-indazole-3-carbonyl)amino]methyl]piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[[4-[[(5-bromo-1H-indazole-3-carbonyl)amino]methyl]piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[[4-[[(5-bromo-1H-indazole-3-carbonyl)amino]methyl]piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid is O=C(O)c1coc(CN2CCC(CNC(=O)c3n[nH]c4ccc(Br)cc34)CC2)n1.
What is the InChIKey of 2-[[4-[[(5-bromo-1H-indazole-3-carbonyl)amino]methyl]piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is WJDZKDIIKDSQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN5O4/c20-12-1-2-14-13(7-12)17(24-23-14)18(26)21-8-11-3-5-25(6-4-11)9-16-22-15(10-29-16)19(27)28/h1-2,7,10-11H,3-6,8-9H2,(H,21,26)(H,23,24)(H,27,28).
What are the key properties of 2-[[4-[[(5-bromo-1H-indazole-3-carbonyl)amino]methyl]piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid?
2-[[4-[[(5-bromo-1H-indazole-3-carbonyl)amino]methyl]piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 462.30 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[(5-bromo-1H-indazole-3-carbonyl)amino]methyl]piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 141439321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).