N-butyl-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide

C18H24N2O3S — CID 5307100

IUPACN-butyl-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide
SMILESCCCCNC(=O)CS(=O)Cc1nc(-c2cccc(C)c2)oc1C
InChIInChI=1S/C18H24N2O3S/c1-4-5-9-19-17(21)12-24(22)11-16-14(3)23-18(20-16)15-8-6-7-13(2)10-15/h6-8,10H,4-5,9,11-12H2,1-3H3,(H,19,21)
InChIKeyNQYJEGPNOKVNBV-UHFFFAOYSA-N
MW348.47 g/mol
LogP3.12
Rot. Bonds8

About N-butyl-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide

N-butyl-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide (PubChem CID 5307100) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is N-butyl-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide
PubChem CID5307100
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC NameN-butyl-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide
SMILESCCCCNC(=O)CS(=O)Cc1nc(-c2cccc(C)c2)oc1C
InChIInChI=1S/C18H24N2O3S/c1-4-5-9-19-17(21)12-24(22)11-16-14(3)23-18(20-16)15-8-6-7-13(2)10-15/h6-8,10H,4-5,9,11-12H2,1-3H3,(H,19,21)
InChIKeyNQYJEGPNOKVNBV-UHFFFAOYSA-N
XLogP3.12
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-butyl-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide?
The IUPAC name of N-butyl-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide (CID 5307100) is N-butyl-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide.
What is the SMILES notation for N-butyl-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide?
The canonical SMILES for N-butyl-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide is CCCCNC(=O)CS(=O)Cc1nc(-c2cccc(C)c2)oc1C.
What is the InChIKey of N-butyl-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide?
The InChIKey is NQYJEGPNOKVNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-4-5-9-19-17(21)12-24(22)11-16-14(3)23-18(20-16)15-8-6-7-13(2)10-15/h6-8,10H,4-5,9,11-12H2,1-3H3,(H,19,21).
What are the key properties of N-butyl-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide?
N-butyl-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide has a molecular weight of 348.47 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide is sourced from PubChem (CID 5307100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).