2-[1-amino-2-(4-hydroxyphenyl)ethyl]-N-(2-oxothiolan-3-yl)-1,3-oxazole-4-carboxamide

C16H17N3O4S — CID 3868117

IUPAC2-[1-amino-2-(4-hydroxyphenyl)ethyl]-N-(2-oxothiolan-3-yl)-1,3-oxazole-4-carboxamide
SMILESNC(Cc1ccc(O)cc1)c1nc(C(=O)NC2CCSC2=O)co1
InChIInChI=1S/C16H17N3O4S/c17-11(7-9-1-3-10(20)4-2-9)15-19-13(8-23-15)14(21)18-12-5-6-24-16(12)22/h1-4,8,11-12,20H,5-7,17H2,(H,18,21)
InChIKeyBGULIFVPWLVELW-UHFFFAOYSA-N
MW347.40 g/mol
LogP1.38
Rot. Bonds5

About 2-[1-amino-2-(4-hydroxyphenyl)ethyl]-N-(2-oxothiolan-3-yl)-1,3-oxazole-4-carboxamide

2-[1-amino-2-(4-hydroxyphenyl)ethyl]-N-(2-oxothiolan-3-yl)-1,3-oxazole-4-carboxamide (PubChem CID 3868117) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is 2-[1-amino-2-(4-hydroxyphenyl)ethyl]-N-(2-oxothiolan-3-yl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-amino-2-(4-hydroxyphenyl)ethyl]-N-(2-oxothiolan-3-yl)-1,3-oxazole-4-carboxamide
PubChem CID3868117
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name2-[1-amino-2-(4-hydroxyphenyl)ethyl]-N-(2-oxothiolan-3-yl)-1,3-oxazole-4-carboxamide
SMILESNC(Cc1ccc(O)cc1)c1nc(C(=O)NC2CCSC2=O)co1
InChIInChI=1S/C16H17N3O4S/c17-11(7-9-1-3-10(20)4-2-9)15-19-13(8-23-15)14(21)18-12-5-6-24-16(12)22/h1-4,8,11-12,20H,5-7,17H2,(H,18,21)
InChIKeyBGULIFVPWLVELW-UHFFFAOYSA-N
XLogP1.38
TPSA118.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[1-amino-2-(4-hydroxyphenyl)ethyl]-N-cyclopropyl-1,3-oxazole-4-carboxamide
CID 3866332
2-[1-amino-2-(4-hydroxyphenyl)ethyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3-oxazole-4-carboxamide
CID 3671354
2-[1-amino-2-(4-hydroxyphenyl)ethyl]-N-[(3,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 5237705
2-[1-amino-2-(4-hydroxyphenyl)ethyl]-N-[3-(dibutylamino)propyl]-1,3-oxazole-4-carboxamide
CID 3833731
2-(1-amino-2-phenylethyl)-N-(1-benzylpiperidin-4-yl)-1,3-oxazole-4-carboxamide
CID 3788135
2-(1-aminobutyl)-N-cyclopropyl-1,3-oxazole-4-carboxamide
CID 5156440
2-(1-aminoethyl)-N-(2-oxothiolan-3-yl)-1,3-thiazole-4-carboxamide
CID 3855660
2-(1-amino-2-phenylethyl)-N-(3-methylbutan-2-yl)-1,3-oxazole-4-carboxamide
CID 3869671
2-(1-aminopropyl)-N-cyclohexyl-1,3-oxazole-4-carboxamide
CID 3865431
2-(1-amino-2-phenylethyl)-N-[1-(3-tricyclo[4.3.1.03,8]decanyl)ethyl]-1,3-oxazole-4-carboxamide
CID 3847950
benzyl 2-[[2-(1-amino-2-phenylethyl)-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate
CID 3798181
2-(1-amino-2-phenylethyl)-N-(4-ethylphenyl)-1,3-oxazole-4-carboxamide
CID 3426251

Frequently Asked Questions

What is the IUPAC name of 2-[1-amino-2-(4-hydroxyphenyl)ethyl]-N-(2-oxothiolan-3-yl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[1-amino-2-(4-hydroxyphenyl)ethyl]-N-(2-oxothiolan-3-yl)-1,3-oxazole-4-carboxamide (CID 3868117) is 2-[1-amino-2-(4-hydroxyphenyl)ethyl]-N-(2-oxothiolan-3-yl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[1-amino-2-(4-hydroxyphenyl)ethyl]-N-(2-oxothiolan-3-yl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[1-amino-2-(4-hydroxyphenyl)ethyl]-N-(2-oxothiolan-3-yl)-1,3-oxazole-4-carboxamide is NC(Cc1ccc(O)cc1)c1nc(C(=O)NC2CCSC2=O)co1.
What is the InChIKey of 2-[1-amino-2-(4-hydroxyphenyl)ethyl]-N-(2-oxothiolan-3-yl)-1,3-oxazole-4-carboxamide?
The InChIKey is BGULIFVPWLVELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c17-11(7-9-1-3-10(20)4-2-9)15-19-13(8-23-15)14(21)18-12-5-6-24-16(12)22/h1-4,8,11-12,20H,5-7,17H2,(H,18,21).
What are the key properties of 2-[1-amino-2-(4-hydroxyphenyl)ethyl]-N-(2-oxothiolan-3-yl)-1,3-oxazole-4-carboxamide?
2-[1-amino-2-(4-hydroxyphenyl)ethyl]-N-(2-oxothiolan-3-yl)-1,3-oxazole-4-carboxamide has a molecular weight of 347.40 g/mol, XLogP of 1.38, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-amino-2-(4-hydroxyphenyl)ethyl]-N-(2-oxothiolan-3-yl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 3868117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).