2-[1-[2-(1-ethylpyrazol-4-yl)ethyl]piperidin-4-yl]-7-methyl-1,3-benzoxazole

C20H26N4O — CID 126799721

IUPAC2-[1-[2-(1-ethylpyrazol-4-yl)ethyl]piperidin-4-yl]-7-methyl-1,3-benzoxazole
SMILESCCn1cc(CCN2CCC(c3nc4cccc(C)c4o3)CC2)cn1
InChIInChI=1S/C20H26N4O/c1-3-24-14-16(13-21-24)7-10-23-11-8-17(9-12-23)20-22-18-6-4-5-15(2)19(18)25-20/h4-6,13-14,17H,3,7-12H2,1-2H3
InChIKeyGAYLGAVOIKNFRE-UHFFFAOYSA-N
MW338.46 g/mol
LogP3.77
Rot. Bonds5

About 2-[1-[2-(1-ethylpyrazol-4-yl)ethyl]piperidin-4-yl]-7-methyl-1,3-benzoxazole

2-[1-[2-(1-ethylpyrazol-4-yl)ethyl]piperidin-4-yl]-7-methyl-1,3-benzoxazole (PubChem CID 126799721) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is 2-[1-[2-(1-ethylpyrazol-4-yl)ethyl]piperidin-4-yl]-7-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-[1-[2-(1-ethylpyrazol-4-yl)ethyl]piperidin-4-yl]-7-methyl-1,3-benzoxazole
PubChem CID126799721
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Name2-[1-[2-(1-ethylpyrazol-4-yl)ethyl]piperidin-4-yl]-7-methyl-1,3-benzoxazole
SMILESCCn1cc(CCN2CCC(c3nc4cccc(C)c4o3)CC2)cn1
InChIInChI=1S/C20H26N4O/c1-3-24-14-16(13-21-24)7-10-23-11-8-17(9-12-23)20-22-18-6-4-5-15(2)19(18)25-20/h4-6,13-14,17H,3,7-12H2,1-2H3
InChIKeyGAYLGAVOIKNFRE-UHFFFAOYSA-N
XLogP3.77
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(1-ethylpyrazol-4-yl)ethyl]piperidin-4-yl]-7-methyl-1,3-benzoxazole?
The IUPAC name of 2-[1-[2-(1-ethylpyrazol-4-yl)ethyl]piperidin-4-yl]-7-methyl-1,3-benzoxazole (CID 126799721) is 2-[1-[2-(1-ethylpyrazol-4-yl)ethyl]piperidin-4-yl]-7-methyl-1,3-benzoxazole.
What is the SMILES notation for 2-[1-[2-(1-ethylpyrazol-4-yl)ethyl]piperidin-4-yl]-7-methyl-1,3-benzoxazole?
The canonical SMILES for 2-[1-[2-(1-ethylpyrazol-4-yl)ethyl]piperidin-4-yl]-7-methyl-1,3-benzoxazole is CCn1cc(CCN2CCC(c3nc4cccc(C)c4o3)CC2)cn1.
What is the InChIKey of 2-[1-[2-(1-ethylpyrazol-4-yl)ethyl]piperidin-4-yl]-7-methyl-1,3-benzoxazole?
The InChIKey is GAYLGAVOIKNFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-3-24-14-16(13-21-24)7-10-23-11-8-17(9-12-23)20-22-18-6-4-5-15(2)19(18)25-20/h4-6,13-14,17H,3,7-12H2,1-2H3.
What are the key properties of 2-[1-[2-(1-ethylpyrazol-4-yl)ethyl]piperidin-4-yl]-7-methyl-1,3-benzoxazole?
2-[1-[2-(1-ethylpyrazol-4-yl)ethyl]piperidin-4-yl]-7-methyl-1,3-benzoxazole has a molecular weight of 338.46 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(1-ethylpyrazol-4-yl)ethyl]piperidin-4-yl]-7-methyl-1,3-benzoxazole is sourced from PubChem (CID 126799721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).