3-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmethyl)propanamide

C18H20N2O3S — CID 4695008

IUPAC3-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmethyl)propanamide
SMILESCc1ccc2c(c1)N(CCC(=O)NCc1cccs1)C(=O)C(C)O2
InChIInChI=1S/C18H20N2O3S/c1-12-5-6-16-15(10-12)20(18(22)13(2)23-16)8-7-17(21)19-11-14-4-3-9-24-14/h3-6,9-10,13H,7-8,11H2,1-2H3,(H,19,21)
InChIKeyFEGBLJMVULMYGE-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.88
Rot. Bonds5

About 3-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmethyl)propanamide

3-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 4695008) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 3-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmethyl)propanamide
PubChem CID4695008
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name3-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmethyl)propanamide
SMILESCc1ccc2c(c1)N(CCC(=O)NCc1cccs1)C(=O)C(C)O2
InChIInChI=1S/C18H20N2O3S/c1-12-5-6-16-15(10-12)20(18(22)13(2)23-16)8-7-17(21)19-11-14-4-3-9-24-14/h3-6,9-10,13H,7-8,11H2,1-2H3,(H,19,21)
InChIKeyFEGBLJMVULMYGE-UHFFFAOYSA-N
XLogP2.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(furan-2-ylmethyl)propanamide
CID 4695006
3-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-methoxyethyl)propanamide
CID 15992925
3-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 4083989
N-[(2,4-dimethylphenyl)methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 75871782
N-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)methyl]-2-thiophen-2-ylacetamide
CID 110783721
N-(2-aminoethyl)-2-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 82032385
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 17477968
3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 53298046
N-cyclopropyl-2-[(2R)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 95051566
2-[(2R)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide
CID 95051568
N-[(4-chlorophenyl)methyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 27660476
N-cyclopropyl-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 55581868

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of 3-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmethyl)propanamide (CID 4695008) is 3-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for 3-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for 3-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmethyl)propanamide is Cc1ccc2c(c1)N(CCC(=O)NCc1cccs1)C(=O)C(C)O2.
What is the InChIKey of 3-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is FEGBLJMVULMYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-12-5-6-16-15(10-12)20(18(22)13(2)23-16)8-7-17(21)19-11-14-4-3-9-24-14/h3-6,9-10,13H,7-8,11H2,1-2H3,(H,19,21).
What are the key properties of 3-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmethyl)propanamide?
3-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 344.44 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 4695008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).