2-(2-phenylethyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide

C21H20N4O2 — CID 42392144

IUPAC2-(2-phenylethyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide
SMILESO=C(NCCc1cn[nH]c1)c1ccc2oc(CCc3ccccc3)nc2c1
InChIInChI=1S/C21H20N4O2/c26-21(22-11-10-16-13-23-24-14-16)17-7-8-19-18(12-17)25-20(27-19)9-6-15-4-2-1-3-5-15/h1-5,7-8,12-14H,6,9-11H2,(H,22,26)(H,23,24)
InChIKeyMTEPHMWIVHEJFA-UHFFFAOYSA-N
MW360.42 g/mol
LogP3.31
Rot. Bonds7

About 2-(2-phenylethyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide

2-(2-phenylethyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide (PubChem CID 42392144) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 2-(2-phenylethyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide.

Molecular Properties

Compound Name2-(2-phenylethyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide
PubChem CID42392144
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name2-(2-phenylethyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide
SMILESO=C(NCCc1cn[nH]c1)c1ccc2oc(CCc3ccccc3)nc2c1
InChIInChI=1S/C21H20N4O2/c26-21(22-11-10-16-13-23-24-14-16)17-7-8-19-18(12-17)25-20(27-19)9-6-15-4-2-1-3-5-15/h1-5,7-8,12-14H,6,9-11H2,(H,22,26)(H,23,24)
InChIKeyMTEPHMWIVHEJFA-UHFFFAOYSA-N
XLogP3.31
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide?
The IUPAC name of 2-(2-phenylethyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide (CID 42392144) is 2-(2-phenylethyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide.
What is the SMILES notation for 2-(2-phenylethyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide?
The canonical SMILES for 2-(2-phenylethyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide is O=C(NCCc1cn[nH]c1)c1ccc2oc(CCc3ccccc3)nc2c1.
What is the InChIKey of 2-(2-phenylethyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide?
The InChIKey is MTEPHMWIVHEJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c26-21(22-11-10-16-13-23-24-14-16)17-7-8-19-18(12-17)25-20(27-19)9-6-15-4-2-1-3-5-15/h1-5,7-8,12-14H,6,9-11H2,(H,22,26)(H,23,24).
What are the key properties of 2-(2-phenylethyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide?
2-(2-phenylethyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide has a molecular weight of 360.42 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 42392144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).