5-(1-methylpyrrol-3-yl)-3-(piperazin-1-ylmethyl)-1,2-oxazole

C13H18N4O — CID 82295337

IUPAC5-(1-methylpyrrol-3-yl)-3-(piperazin-1-ylmethyl)-1,2-oxazole
SMILESCn1ccc(-c2cc(CN3CCNCC3)no2)c1
InChIInChI=1S/C13H18N4O/c1-16-5-2-11(9-16)13-8-12(15-18-13)10-17-6-3-14-4-7-17/h2,5,8-9,14H,3-4,6-7,10H2,1H3
InChIKeyPXBYUQXNJOHRML-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.09
Rot. Bonds3

About 5-(1-methylpyrrol-3-yl)-3-(piperazin-1-ylmethyl)-1,2-oxazole

5-(1-methylpyrrol-3-yl)-3-(piperazin-1-ylmethyl)-1,2-oxazole (PubChem CID 82295337) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 5-(1-methylpyrrol-3-yl)-3-(piperazin-1-ylmethyl)-1,2-oxazole.

Molecular Properties

Compound Name5-(1-methylpyrrol-3-yl)-3-(piperazin-1-ylmethyl)-1,2-oxazole
PubChem CID82295337
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name5-(1-methylpyrrol-3-yl)-3-(piperazin-1-ylmethyl)-1,2-oxazole
SMILESCn1ccc(-c2cc(CN3CCNCC3)no2)c1
InChIInChI=1S/C13H18N4O/c1-16-5-2-11(9-16)13-8-12(15-18-13)10-17-6-3-14-4-7-17/h2,5,8-9,14H,3-4,6-7,10H2,1H3
InChIKeyPXBYUQXNJOHRML-UHFFFAOYSA-N
XLogP1.09
TPSA46.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-3-[(5-pyridin-4-yl-1,2-oxazol-3-yl)methylamino]benzamide
CID 11603404
5-Isobutyl-N-(3-pyridylmethyl)-3-isoxazolecarboxamide
CID 9550630
5-methyl-N-(3-pyridinylmethyl)-3-isoxazolecarboxamide
CID 866431
5-phenyl-N-[3-(pyridine-4-carbonylamino)propyl]-1,2-oxazole-3-carboxamide
CID 60167732
US10343992, Example 64
CID 122590440
US10343992, Example 34
CID 122590601
US10343992, Example 270
CID 122590607
US11306078, Example 2.085
CID 156193408
Pyridinium, 1-methyl-4-(3-methyl-5-isoxazolyl)-, chloride (1:1)
CID 29221
5-Methyl-3-(1-methylpyridin-4(1H)-ylidene)-3H-1,2-oxazol-1-ium chloride
CID 205822
Pyridinium, 1-(2-methoxyethyl)-4-(3-methyl-5-isoxazolyl)-, chloride
CID 205824
3-Ethyl-5-(1-ethylpyridin-4(1H)-ylidene)-5H-1,2-oxazol-1-ium iodide
CID 205826

Frequently Asked Questions

What is the IUPAC name of 5-(1-methylpyrrol-3-yl)-3-(piperazin-1-ylmethyl)-1,2-oxazole?
The IUPAC name of 5-(1-methylpyrrol-3-yl)-3-(piperazin-1-ylmethyl)-1,2-oxazole (CID 82295337) is 5-(1-methylpyrrol-3-yl)-3-(piperazin-1-ylmethyl)-1,2-oxazole.
What is the SMILES notation for 5-(1-methylpyrrol-3-yl)-3-(piperazin-1-ylmethyl)-1,2-oxazole?
The canonical SMILES for 5-(1-methylpyrrol-3-yl)-3-(piperazin-1-ylmethyl)-1,2-oxazole is Cn1ccc(-c2cc(CN3CCNCC3)no2)c1.
What is the InChIKey of 5-(1-methylpyrrol-3-yl)-3-(piperazin-1-ylmethyl)-1,2-oxazole?
The InChIKey is PXBYUQXNJOHRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-16-5-2-11(9-16)13-8-12(15-18-13)10-17-6-3-14-4-7-17/h2,5,8-9,14H,3-4,6-7,10H2,1H3.
What are the key properties of 5-(1-methylpyrrol-3-yl)-3-(piperazin-1-ylmethyl)-1,2-oxazole?
5-(1-methylpyrrol-3-yl)-3-(piperazin-1-ylmethyl)-1,2-oxazole has a molecular weight of 246.31 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylpyrrol-3-yl)-3-(piperazin-1-ylmethyl)-1,2-oxazole is sourced from PubChem (CID 82295337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).