2-(4-cyclopropylpiperazin-1-yl)-1,3-benzoxazole-6-carboxylic acid

C15H17N3O3 — CID 116690887

IUPAC2-(4-cyclopropylpiperazin-1-yl)-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(N3CCN(C4CC4)CC3)oc2c1
InChIInChI=1S/C15H17N3O3/c19-14(20)10-1-4-12-13(9-10)21-15(16-12)18-7-5-17(6-8-18)11-2-3-11/h1,4,9,11H,2-3,5-8H2,(H,19,20)
InChIKeyURLRPSZQVWBARA-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.81
Rot. Bonds3

About 2-(4-cyclopropylpiperazin-1-yl)-1,3-benzoxazole-6-carboxylic acid

2-(4-cyclopropylpiperazin-1-yl)-1,3-benzoxazole-6-carboxylic acid (PubChem CID 116690887) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-(4-cyclopropylpiperazin-1-yl)-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(4-cyclopropylpiperazin-1-yl)-1,3-benzoxazole-6-carboxylic acid
PubChem CID116690887
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name2-(4-cyclopropylpiperazin-1-yl)-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(N3CCN(C4CC4)CC3)oc2c1
InChIInChI=1S/C15H17N3O3/c19-14(20)10-1-4-12-13(9-10)21-15(16-12)18-7-5-17(6-8-18)11-2-3-11/h1,4,9,11H,2-3,5-8H2,(H,19,20)
InChIKeyURLRPSZQVWBARA-UHFFFAOYSA-N
XLogP1.81
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(hydroxymethyl)piperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid
CID 116690760
2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzoxazole-6-carboxylic acid
CID 116691253
2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid
CID 104967637
2-(3-oxopiperazin-1-yl)-1,3-benzoxazole-6-carboxylic acid
CID 116690588
2-(2,4-dimethylpiperidin-1-yl)-1,3-benzoxazole-6-carboxylic acid
CID 116691156
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1,3-benzoxazole-6-carboxylic acid
CID 116691027
[2-(4-cyclopropylpiperazin-1-yl)-1,3-benzoxazol-5-yl]methanamine
CID 59588802
[4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]-cyclopropylmethanone
CID 171335973
2-[4-(thian-4-yl)piperazin-1-yl]-1,3-benzoxazole
CID 91840493
2-(1,2,4-triazol-1-yl)-1,3-benzoxazole-6-carboxylic acid
CID 116689956
2-[4-[cyclopropyl(methyl)carbamoyl]piperazin-1-yl]-1,3-benzoxazole-5-carboxylic acid
CID 166312943
methyl 2-(4-piperidin-1-ylpiperidin-1-yl)-1,3-benzoxazole-5-carboxylate
CID 66905434

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropylpiperazin-1-yl)-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-(4-cyclopropylpiperazin-1-yl)-1,3-benzoxazole-6-carboxylic acid (CID 116690887) is 2-(4-cyclopropylpiperazin-1-yl)-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-(4-cyclopropylpiperazin-1-yl)-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-(4-cyclopropylpiperazin-1-yl)-1,3-benzoxazole-6-carboxylic acid is O=C(O)c1ccc2nc(N3CCN(C4CC4)CC3)oc2c1.
What is the InChIKey of 2-(4-cyclopropylpiperazin-1-yl)-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is URLRPSZQVWBARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c19-14(20)10-1-4-12-13(9-10)21-15(16-12)18-7-5-17(6-8-18)11-2-3-11/h1,4,9,11H,2-3,5-8H2,(H,19,20).
What are the key properties of 2-(4-cyclopropylpiperazin-1-yl)-1,3-benzoxazole-6-carboxylic acid?
2-(4-cyclopropylpiperazin-1-yl)-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 287.32 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropylpiperazin-1-yl)-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 116690887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).