3-[[2-(5-bromothiophen-2-yl)-7-hydroxy-1H-benzimidazole-4-carbonyl]amino]piperidine-1-carboxylic acid

C18H17BrN4O4S — CID 67368009

IUPAC3-[[2-(5-bromothiophen-2-yl)-7-hydroxy-1H-benzimidazole-4-carbonyl]amino]piperidine-1-carboxylic acid
SMILESO=C(NC1CCCN(C(=O)O)C1)c1ccc(O)c2[nH]c(-c3ccc(Br)s3)nc12
InChIInChI=1S/C18H17BrN4O4S/c19-13-6-5-12(28-13)16-21-14-10(3-4-11(24)15(14)22-16)17(25)20-9-2-1-7-23(8-9)18(26)27/h3-6,9,24H,1-2,7-8H2,(H,20,25)(H,21,22)(H,26,27)
InChIKeyXFMXDTFEMGMJPE-UHFFFAOYSA-N
MW465.33 g/mol
LogP3.63
Rot. Bonds3

About 3-[[2-(5-bromothiophen-2-yl)-7-hydroxy-1H-benzimidazole-4-carbonyl]amino]piperidine-1-carboxylic acid

3-[[2-(5-bromothiophen-2-yl)-7-hydroxy-1H-benzimidazole-4-carbonyl]amino]piperidine-1-carboxylic acid (PubChem CID 67368009) has the molecular formula C18H17BrN4O4S and a molecular weight of 465.33 g/mol. Its IUPAC name is 3-[[2-(5-bromothiophen-2-yl)-7-hydroxy-1H-benzimidazole-4-carbonyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(5-bromothiophen-2-yl)-7-hydroxy-1H-benzimidazole-4-carbonyl]amino]piperidine-1-carboxylic acid
PubChem CID67368009
Molecular FormulaC18H17BrN4O4S
Molecular Weight465.33 g/mol
Exact Mass464.02
IUPAC Name3-[[2-(5-bromothiophen-2-yl)-7-hydroxy-1H-benzimidazole-4-carbonyl]amino]piperidine-1-carboxylic acid
SMILESO=C(NC1CCCN(C(=O)O)C1)c1ccc(O)c2[nH]c(-c3ccc(Br)s3)nc12
InChIInChI=1S/C18H17BrN4O4S/c19-13-6-5-12(28-13)16-21-14-10(3-4-11(24)15(14)22-16)17(25)20-9-2-1-7-23(8-9)18(26)27/h3-6,9,24H,1-2,7-8H2,(H,20,25)(H,21,22)(H,26,27)
InChIKeyXFMXDTFEMGMJPE-UHFFFAOYSA-N
XLogP3.63
TPSA118.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.33
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-bromothiophen-2-yl)-7-hydroxy-1H-benzimidazole-4-carbonyl]amino]piperidine-1-carboxylic acid?
The IUPAC name of 3-[[2-(5-bromothiophen-2-yl)-7-hydroxy-1H-benzimidazole-4-carbonyl]amino]piperidine-1-carboxylic acid (CID 67368009) is 3-[[2-(5-bromothiophen-2-yl)-7-hydroxy-1H-benzimidazole-4-carbonyl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[[2-(5-bromothiophen-2-yl)-7-hydroxy-1H-benzimidazole-4-carbonyl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[[2-(5-bromothiophen-2-yl)-7-hydroxy-1H-benzimidazole-4-carbonyl]amino]piperidine-1-carboxylic acid is O=C(NC1CCCN(C(=O)O)C1)c1ccc(O)c2[nH]c(-c3ccc(Br)s3)nc12.
What is the InChIKey of 3-[[2-(5-bromothiophen-2-yl)-7-hydroxy-1H-benzimidazole-4-carbonyl]amino]piperidine-1-carboxylic acid?
The InChIKey is XFMXDTFEMGMJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O4S/c19-13-6-5-12(28-13)16-21-14-10(3-4-11(24)15(14)22-16)17(25)20-9-2-1-7-23(8-9)18(26)27/h3-6,9,24H,1-2,7-8H2,(H,20,25)(H,21,22)(H,26,27).
What are the key properties of 3-[[2-(5-bromothiophen-2-yl)-7-hydroxy-1H-benzimidazole-4-carbonyl]amino]piperidine-1-carboxylic acid?
3-[[2-(5-bromothiophen-2-yl)-7-hydroxy-1H-benzimidazole-4-carbonyl]amino]piperidine-1-carboxylic acid has a molecular weight of 465.33 g/mol, XLogP of 3.63, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5-bromothiophen-2-yl)-7-hydroxy-1H-benzimidazole-4-carbonyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 67368009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).