2-[4-[cyclopropyl(methyl)carbamoyl]piperazin-1-yl]-1,3-benzoxazole-5-carboxylic acid

C17H20N4O4 — CID 166312943

IUPAC2-[4-[cyclopropyl(methyl)carbamoyl]piperazin-1-yl]-1,3-benzoxazole-5-carboxylic acid
SMILESCN(C(=O)N1CCN(c2nc3cc(C(=O)O)ccc3o2)CC1)C1CC1
InChIInChI=1S/C17H20N4O4/c1-19(12-3-4-12)17(24)21-8-6-20(7-9-21)16-18-13-10-11(15(22)23)2-5-14(13)25-16/h2,5,10,12H,3-4,6-9H2,1H3,(H,22,23)
InChIKeyPQQNCZHHSMRJTK-UHFFFAOYSA-N
MW344.37 g/mol
LogP1.86
Rot. Bonds3

About 2-[4-[cyclopropyl(methyl)carbamoyl]piperazin-1-yl]-1,3-benzoxazole-5-carboxylic acid

2-[4-[cyclopropyl(methyl)carbamoyl]piperazin-1-yl]-1,3-benzoxazole-5-carboxylic acid (PubChem CID 166312943) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is 2-[4-[cyclopropyl(methyl)carbamoyl]piperazin-1-yl]-1,3-benzoxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[cyclopropyl(methyl)carbamoyl]piperazin-1-yl]-1,3-benzoxazole-5-carboxylic acid
PubChem CID166312943
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name2-[4-[cyclopropyl(methyl)carbamoyl]piperazin-1-yl]-1,3-benzoxazole-5-carboxylic acid
SMILESCN(C(=O)N1CCN(c2nc3cc(C(=O)O)ccc3o2)CC1)C1CC1
InChIInChI=1S/C17H20N4O4/c1-19(12-3-4-12)17(24)21-8-6-20(7-9-21)16-18-13-10-11(15(22)23)2-5-14(13)25-16/h2,5,10,12H,3-4,6-9H2,1H3,(H,22,23)
InChIKeyPQQNCZHHSMRJTK-UHFFFAOYSA-N
XLogP1.86
TPSA90.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[cyclopropyl(methyl)carbamoyl]piperazin-1-yl]-1,3-benzoxazole-5-carboxylic acid?
The IUPAC name of 2-[4-[cyclopropyl(methyl)carbamoyl]piperazin-1-yl]-1,3-benzoxazole-5-carboxylic acid (CID 166312943) is 2-[4-[cyclopropyl(methyl)carbamoyl]piperazin-1-yl]-1,3-benzoxazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[cyclopropyl(methyl)carbamoyl]piperazin-1-yl]-1,3-benzoxazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[cyclopropyl(methyl)carbamoyl]piperazin-1-yl]-1,3-benzoxazole-5-carboxylic acid is CN(C(=O)N1CCN(c2nc3cc(C(=O)O)ccc3o2)CC1)C1CC1.
What is the InChIKey of 2-[4-[cyclopropyl(methyl)carbamoyl]piperazin-1-yl]-1,3-benzoxazole-5-carboxylic acid?
The InChIKey is PQQNCZHHSMRJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-19(12-3-4-12)17(24)21-8-6-20(7-9-21)16-18-13-10-11(15(22)23)2-5-14(13)25-16/h2,5,10,12H,3-4,6-9H2,1H3,(H,22,23).
What are the key properties of 2-[4-[cyclopropyl(methyl)carbamoyl]piperazin-1-yl]-1,3-benzoxazole-5-carboxylic acid?
2-[4-[cyclopropyl(methyl)carbamoyl]piperazin-1-yl]-1,3-benzoxazole-5-carboxylic acid has a molecular weight of 344.37 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[cyclopropyl(methyl)carbamoyl]piperazin-1-yl]-1,3-benzoxazole-5-carboxylic acid is sourced from PubChem (CID 166312943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).