2-(2-piperazin-1-ylethylamino)-1,3-benzoxazole-6-carboxylic acid

C14H18N4O3 — CID 116690841

IUPAC2-(2-piperazin-1-ylethylamino)-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(NCCN3CCNCC3)oc2c1
InChIInChI=1S/C14H18N4O3/c19-13(20)10-1-2-11-12(9-10)21-14(17-11)16-5-8-18-6-3-15-4-7-18/h1-2,9,15H,3-8H2,(H,16,17)(H,19,20)
InChIKeyNSQXCGHWBZQENN-UHFFFAOYSA-N
MW290.32 g/mol
LogP0.84
Rot. Bonds5

About 2-(2-piperazin-1-ylethylamino)-1,3-benzoxazole-6-carboxylic acid

2-(2-piperazin-1-ylethylamino)-1,3-benzoxazole-6-carboxylic acid (PubChem CID 116690841) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-(2-piperazin-1-ylethylamino)-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(2-piperazin-1-ylethylamino)-1,3-benzoxazole-6-carboxylic acid
PubChem CID116690841
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name2-(2-piperazin-1-ylethylamino)-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(NCCN3CCNCC3)oc2c1
InChIInChI=1S/C14H18N4O3/c19-13(20)10-1-2-11-12(9-10)21-14(17-11)16-5-8-18-6-3-15-4-7-18/h1-2,9,15H,3-8H2,(H,16,17)(H,19,20)
InChIKeyNSQXCGHWBZQENN-UHFFFAOYSA-N
XLogP0.84
TPSA90.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-thiomorpholin-4-ylethylamino)-1,3-benzoxazole-6-carboxylic acid
CID 106325846
2-[2-(1-methylpyrazol-4-yl)ethylamino]-1,3-benzoxazole-6-carboxylic acid
CID 116691561
2-[2-(2-methylpyrazol-3-yl)ethylamino]-1,3-benzoxazole-6-carboxylic acid
CID 103007459
2-(but-3-enylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116691651
2-[2-(methanesulfonamido)ethylamino]-1,3-benzoxazole-6-carboxylic acid
CID 116690722
2-(2-morpholin-4-ylethylamino)-1,3-benzoxazol-6-ol
CID 142742784
4-(2-piperazin-1-ylethylamino)benzoic acid
CID 62230184
2-(3-methylsulfanylbutylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116691680
2-[(4-methylmorpholin-2-yl)methylamino]-1,3-benzoxazole-6-carboxylic acid
CID 116691520
2-[(5-ethylthiophen-2-yl)methylamino]-1,3-benzoxazole-6-carboxylic acid
CID 106003988
2-methyl-N-(2-piperazin-1-ylethyl)-1,3-benzoxazol-6-amine
CID 115230297
2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-benzoxazole-6-carboxylic acid
CID 106034983

Frequently Asked Questions

What is the IUPAC name of 2-(2-piperazin-1-ylethylamino)-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-(2-piperazin-1-ylethylamino)-1,3-benzoxazole-6-carboxylic acid (CID 116690841) is 2-(2-piperazin-1-ylethylamino)-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-(2-piperazin-1-ylethylamino)-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-(2-piperazin-1-ylethylamino)-1,3-benzoxazole-6-carboxylic acid is O=C(O)c1ccc2nc(NCCN3CCNCC3)oc2c1.
What is the InChIKey of 2-(2-piperazin-1-ylethylamino)-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is NSQXCGHWBZQENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c19-13(20)10-1-2-11-12(9-10)21-14(17-11)16-5-8-18-6-3-15-4-7-18/h1-2,9,15H,3-8H2,(H,16,17)(H,19,20).
What are the key properties of 2-(2-piperazin-1-ylethylamino)-1,3-benzoxazole-6-carboxylic acid?
2-(2-piperazin-1-ylethylamino)-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 290.32 g/mol, XLogP of 0.84, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-piperazin-1-ylethylamino)-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 116690841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).