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

C22H22N4O2 — CID 74229687

IUPAC2-benzyl-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide
SMILESCc1n[nH]c(C)c1C(C)NC(=O)c1ccc2oc(Cc3ccccc3)nc2c1
InChIInChI=1S/C22H22N4O2/c1-13(21-14(2)25-26-15(21)3)23-22(27)17-9-10-19-18(12-17)24-20(28-19)11-16-7-5-4-6-8-16/h4-10,12-13H,11H2,1-3H3,(H,23,27)(H,25,26)
InChIKeyVBIJBYSQEXGHPY-UHFFFAOYSA-N
MW374.44 g/mol
LogP4.25
Rot. Bonds5

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

2-benzyl-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide (PubChem CID 74229687) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 2-benzyl-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide
PubChem CID74229687
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name2-benzyl-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide
SMILESCc1n[nH]c(C)c1C(C)NC(=O)c1ccc2oc(Cc3ccccc3)nc2c1
InChIInChI=1S/C22H22N4O2/c1-13(21-14(2)25-26-15(21)3)23-22(27)17-9-10-19-18(12-17)24-20(28-19)11-16-7-5-4-6-8-16/h4-10,12-13H,11H2,1-3H3,(H,23,27)(H,25,26)
InChIKeyVBIJBYSQEXGHPY-UHFFFAOYSA-N
XLogP4.25
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chlorophenyl)methyl]-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1,3-benzoxazole-5-carboxamide
CID 45229425
N-[(2S)-1-amino-1-oxopropan-2-yl]-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide
CID 28729704
2-[(4-chlorophenyl)methyl]-N-(1-pyrimidin-4-ylethyl)-1,3-benzoxazole-5-carboxamide
CID 45253100
2-chloro-N-(1-phenylethyl)-1,3-benzoxazole-5-carboxamide
CID 133167282
N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
CID 42380482
N-(2-benzyl-1,3-benzoxazol-5-yl)-4-(2-methylpropoxy)benzamide
CID 17163233
N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-ethoxyfuran-2-carboxamide
CID 45193829
N-[1-(5-benzyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-indole-5-carboxamide
CID 71923906
2-(3-phenylpropyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,3-benzoxazole-5-carboxamide
CID 45188566
(2-benzyl-1,3-benzoxazol-5-yl)-(4-methyl-3-phenylpiperazin-1-yl)methanone
CID 45224420
N-(2-benzyl-1,3-benzoxazol-5-yl)-4-butoxybenzamide
CID 17163160
N-[(1R)-1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-[3-(methylamino)pyrazin-2-yl]benzamide
CID 125446825

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide?
The IUPAC name of 2-benzyl-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide (CID 74229687) is 2-benzyl-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide.
What is the SMILES notation for 2-benzyl-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide?
The canonical SMILES for 2-benzyl-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide is Cc1n[nH]c(C)c1C(C)NC(=O)c1ccc2oc(Cc3ccccc3)nc2c1.
What is the InChIKey of 2-benzyl-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide?
The InChIKey is VBIJBYSQEXGHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-13(21-14(2)25-26-15(21)3)23-22(27)17-9-10-19-18(12-17)24-20(28-19)11-16-7-5-4-6-8-16/h4-10,12-13H,11H2,1-3H3,(H,23,27)(H,25,26).
What are the key properties of 2-benzyl-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide?
2-benzyl-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide has a molecular weight of 374.44 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 74229687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).