N-[[2-(hydroxymethyl)phenyl]methyl]-5-(oxolan-2-yl)-1,3-oxazole-4-carboxamide

C16H18N2O4 — CID 111386281

IUPACN-[[2-(hydroxymethyl)phenyl]methyl]-5-(oxolan-2-yl)-1,3-oxazole-4-carboxamide
SMILESO=C(NCc1ccccc1CO)c1ncoc1C1CCCO1
InChIInChI=1S/C16H18N2O4/c19-9-12-5-2-1-4-11(12)8-17-16(20)14-15(22-10-18-14)13-6-3-7-21-13/h1-2,4-5,10,13,19H,3,6-9H2,(H,17,20)
InChIKeyKTIKOFXXVBGXIA-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.95
Rot. Bonds5

About N-[[2-(hydroxymethyl)phenyl]methyl]-5-(oxolan-2-yl)-1,3-oxazole-4-carboxamide

N-[[2-(hydroxymethyl)phenyl]methyl]-5-(oxolan-2-yl)-1,3-oxazole-4-carboxamide (PubChem CID 111386281) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is N-[[2-(hydroxymethyl)phenyl]methyl]-5-(oxolan-2-yl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[[2-(hydroxymethyl)phenyl]methyl]-5-(oxolan-2-yl)-1,3-oxazole-4-carboxamide
PubChem CID111386281
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC NameN-[[2-(hydroxymethyl)phenyl]methyl]-5-(oxolan-2-yl)-1,3-oxazole-4-carboxamide
SMILESO=C(NCc1ccccc1CO)c1ncoc1C1CCCO1
InChIInChI=1S/C16H18N2O4/c19-9-12-5-2-1-4-11(12)8-17-16(20)14-15(22-10-18-14)13-6-3-7-21-13/h1-2,4-5,10,13,19H,3,6-9H2,(H,17,20)
InChIKeyKTIKOFXXVBGXIA-UHFFFAOYSA-N
XLogP1.95
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-cyclobutyloxyphenyl)methyl]-5-(oxolan-2-yl)-1,3-oxazole-4-carboxamide
CID 71930731
3-[[[5-[(2R)-oxolan-2-yl]-1,3-oxazole-4-carbonyl]amino]methyl]benzoic acid
CID 125147615
5-[(2R)-oxolan-2-yl]-N-[[(1R,2R)-2-phenylcyclopropyl]methyl]-1,3-oxazole-4-carboxamide
CID 124737099
2-benzyl-3-[[5-(oxolan-2-yl)-1,3-oxazole-4-carbonyl]amino]propanoic acid
CID 119233820
(2S)-2-benzyl-3-[[5-[(2R)-oxolan-2-yl]-1,3-oxazole-4-carbonyl]amino]propanoic acid
CID 125152186
2-methoxy-5-[[[5-[(2R)-oxolan-2-yl]-1,3-oxazole-4-carbonyl]amino]methyl]benzoic acid
CID 125153535
2-[[[5-(oxolan-2-yl)-1,3-oxazole-4-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245130
N-[[4-(dimethylamino)oxan-4-yl]methyl]-5-(oxolan-2-yl)-1,3-oxazole-4-carboxamide
CID 139001510
N-[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-5-[(2S)-oxolan-2-yl]-1,3-oxazole-4-carboxamide
CID 100899008
[5-[(2S)-oxolan-2-yl]-1,3-oxazol-4-yl]-[(4S)-4-phenylazepan-1-yl]methanone
CID 97015113
[5-[(2R)-oxolan-2-yl]-1,3-oxazol-4-yl]-[(4R)-4-phenylazepan-1-yl]methanone
CID 97015114
[5-[(2S)-oxolan-2-yl]-1,3-oxazol-4-yl]-[(4R)-4-phenylazepan-1-yl]methanone
CID 97015112

Frequently Asked Questions

What is the IUPAC name of N-[[2-(hydroxymethyl)phenyl]methyl]-5-(oxolan-2-yl)-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[[2-(hydroxymethyl)phenyl]methyl]-5-(oxolan-2-yl)-1,3-oxazole-4-carboxamide (CID 111386281) is N-[[2-(hydroxymethyl)phenyl]methyl]-5-(oxolan-2-yl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[[2-(hydroxymethyl)phenyl]methyl]-5-(oxolan-2-yl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[[2-(hydroxymethyl)phenyl]methyl]-5-(oxolan-2-yl)-1,3-oxazole-4-carboxamide is O=C(NCc1ccccc1CO)c1ncoc1C1CCCO1.
What is the InChIKey of N-[[2-(hydroxymethyl)phenyl]methyl]-5-(oxolan-2-yl)-1,3-oxazole-4-carboxamide?
The InChIKey is KTIKOFXXVBGXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c19-9-12-5-2-1-4-11(12)8-17-16(20)14-15(22-10-18-14)13-6-3-7-21-13/h1-2,4-5,10,13,19H,3,6-9H2,(H,17,20).
What are the key properties of N-[[2-(hydroxymethyl)phenyl]methyl]-5-(oxolan-2-yl)-1,3-oxazole-4-carboxamide?
N-[[2-(hydroxymethyl)phenyl]methyl]-5-(oxolan-2-yl)-1,3-oxazole-4-carboxamide has a molecular weight of 302.33 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(hydroxymethyl)phenyl]methyl]-5-(oxolan-2-yl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 111386281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).