2-(1-amino-2-methylbutyl)-N-(2-methylsulfanylethyl)-1,3-oxazole-4-carboxamide

C12H21N3O2S — CID 3847133

IUPAC2-(1-amino-2-methylbutyl)-N-(2-methylsulfanylethyl)-1,3-oxazole-4-carboxamide
SMILESCCC(C)C(N)c1nc(C(=O)NCCSC)co1
InChIInChI=1S/C12H21N3O2S/c1-4-8(2)10(13)12-15-9(7-17-12)11(16)14-5-6-18-3/h7-8,10H,4-6,13H2,1-3H3,(H,14,16)
InChIKeyVMGGKPRZUCCDNW-UHFFFAOYSA-N
MW271.39 g/mol
LogP1.81
Rot. Bonds7

About 2-(1-amino-2-methylbutyl)-N-(2-methylsulfanylethyl)-1,3-oxazole-4-carboxamide

2-(1-amino-2-methylbutyl)-N-(2-methylsulfanylethyl)-1,3-oxazole-4-carboxamide (PubChem CID 3847133) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 2-(1-amino-2-methylbutyl)-N-(2-methylsulfanylethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-(1-amino-2-methylbutyl)-N-(2-methylsulfanylethyl)-1,3-oxazole-4-carboxamide
PubChem CID3847133
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name2-(1-amino-2-methylbutyl)-N-(2-methylsulfanylethyl)-1,3-oxazole-4-carboxamide
SMILESCCC(C)C(N)c1nc(C(=O)NCCSC)co1
InChIInChI=1S/C12H21N3O2S/c1-4-8(2)10(13)12-15-9(7-17-12)11(16)14-5-6-18-3/h7-8,10H,4-6,13H2,1-3H3,(H,14,16)
InChIKeyVMGGKPRZUCCDNW-UHFFFAOYSA-N
XLogP1.81
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-2-methylbutyl)-N-(2-methylsulfanylethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-(1-amino-2-methylbutyl)-N-(2-methylsulfanylethyl)-1,3-oxazole-4-carboxamide (CID 3847133) is 2-(1-amino-2-methylbutyl)-N-(2-methylsulfanylethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-(1-amino-2-methylbutyl)-N-(2-methylsulfanylethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-(1-amino-2-methylbutyl)-N-(2-methylsulfanylethyl)-1,3-oxazole-4-carboxamide is CCC(C)C(N)c1nc(C(=O)NCCSC)co1.
What is the InChIKey of 2-(1-amino-2-methylbutyl)-N-(2-methylsulfanylethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is VMGGKPRZUCCDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-4-8(2)10(13)12-15-9(7-17-12)11(16)14-5-6-18-3/h7-8,10H,4-6,13H2,1-3H3,(H,14,16).
What are the key properties of 2-(1-amino-2-methylbutyl)-N-(2-methylsulfanylethyl)-1,3-oxazole-4-carboxamide?
2-(1-amino-2-methylbutyl)-N-(2-methylsulfanylethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 271.39 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-2-methylbutyl)-N-(2-methylsulfanylethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 3847133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).