1-[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]methanamine

C20H23N3O2S — CID 95339556

IUPAC1-[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]methanamine
SMILESCCN1C[C@@H](CN(C)Cc2coc(-c3cccs3)n2)Oc2ccccc21
InChIInChI=1S/C20H23N3O2S/c1-3-23-13-16(25-18-8-5-4-7-17(18)23)12-22(2)11-15-14-24-20(21-15)19-9-6-10-26-19/h4-10,14,16H,3,11-13H2,1-2H3/t16-/m1/s1
InChIKeyRNWNEMDHLVLPFJ-MRXNPFEDSA-N
MW369.49 g/mol
LogP4.12
Rot. Bonds6

About 1-[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]methanamine

1-[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]methanamine (PubChem CID 95339556) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 1-[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]methanamine
PubChem CID95339556
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name1-[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]methanamine
SMILESCCN1C[C@@H](CN(C)Cc2coc(-c3cccs3)n2)Oc2ccccc21
InChIInChI=1S/C20H23N3O2S/c1-3-23-13-16(25-18-8-5-4-7-17(18)23)12-22(2)11-15-14-24-20(21-15)19-9-6-10-26-19/h4-10,14,16H,3,11-13H2,1-2H3/t16-/m1/s1
InChIKeyRNWNEMDHLVLPFJ-MRXNPFEDSA-N
XLogP4.12
TPSA41.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]methanamine?
The IUPAC name of 1-[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]methanamine (CID 95339556) is 1-[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]methanamine is CCN1C[C@@H](CN(C)Cc2coc(-c3cccs3)n2)Oc2ccccc21.
What is the InChIKey of 1-[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]methanamine?
The InChIKey is RNWNEMDHLVLPFJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-3-23-13-16(25-18-8-5-4-7-17(18)23)12-22(2)11-15-14-24-20(21-15)19-9-6-10-26-19/h4-10,14,16H,3,11-13H2,1-2H3/t16-/m1/s1.
What are the key properties of 1-[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]methanamine?
1-[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]methanamine has a molecular weight of 369.49 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]methanamine is sourced from PubChem (CID 95339556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).