N-[(1-ethylpyrazol-4-yl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide

C22H22N4O3 — CID 24790494

IUPACN-[(1-ethylpyrazol-4-yl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide
SMILESCCn1cc(CNC(=O)c2ccc3nc(Cc4ccc(OC)cc4)oc3c2)cn1
InChIInChI=1S/C22H22N4O3/c1-3-26-14-16(13-24-26)12-23-22(27)17-6-9-19-20(11-17)29-21(25-19)10-15-4-7-18(28-2)8-5-15/h4-9,11,13-14H,3,10,12H2,1-2H3,(H,23,27)
InChIKeySMHFBANBIBKFOX-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.57
Rot. Bonds7

About N-[(1-ethylpyrazol-4-yl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide

N-[(1-ethylpyrazol-4-yl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide (PubChem CID 24790494) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is N-[(1-ethylpyrazol-4-yl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound NameN-[(1-ethylpyrazol-4-yl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide
PubChem CID24790494
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC NameN-[(1-ethylpyrazol-4-yl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide
SMILESCCn1cc(CNC(=O)c2ccc3nc(Cc4ccc(OC)cc4)oc3c2)cn1
InChIInChI=1S/C22H22N4O3/c1-3-26-14-16(13-24-26)12-23-22(27)17-6-9-19-20(11-17)29-21(25-19)10-15-4-7-18(28-2)8-5-15/h4-9,11,13-14H,3,10,12H2,1-2H3,(H,23,27)
InChIKeySMHFBANBIBKFOX-UHFFFAOYSA-N
XLogP3.57
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrazol-4-yl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide?
The IUPAC name of N-[(1-ethylpyrazol-4-yl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide (CID 24790494) is N-[(1-ethylpyrazol-4-yl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for N-[(1-ethylpyrazol-4-yl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for N-[(1-ethylpyrazol-4-yl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide is CCn1cc(CNC(=O)c2ccc3nc(Cc4ccc(OC)cc4)oc3c2)cn1.
What is the InChIKey of N-[(1-ethylpyrazol-4-yl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide?
The InChIKey is SMHFBANBIBKFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-3-26-14-16(13-24-26)12-23-22(27)17-6-9-19-20(11-17)29-21(25-19)10-15-4-7-18(28-2)8-5-15/h4-9,11,13-14H,3,10,12H2,1-2H3,(H,23,27).
What are the key properties of N-[(1-ethylpyrazol-4-yl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide?
N-[(1-ethylpyrazol-4-yl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide has a molecular weight of 390.44 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrazol-4-yl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 24790494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).