(2S)-2-methyl-3-[(S)-methylsulfinyl]-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide

C15H21NO3S — CID 125419486

IUPAC(2S)-2-methyl-3-[(S)-methylsulfinyl]-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
SMILESC[C@H](C[S@](C)=O)C(=O)N[C@H]1CCCOc2ccccc21
InChIInChI=1S/C15H21NO3S/c1-11(10-20(2)18)15(17)16-13-7-5-9-19-14-8-4-3-6-12(13)14/h3-4,6,8,11,13H,5,7,9-10H2,1-2H3,(H,16,17)/t11-,13+,20+/m1/s1
InChIKeyLEPAQEFBLQDIJW-RZZGRXHGSA-N
MW295.40 g/mol
LogP2.03
Rot. Bonds4

About (2S)-2-methyl-3-[(S)-methylsulfinyl]-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide

(2S)-2-methyl-3-[(S)-methylsulfinyl]-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide (PubChem CID 125419486) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is (2S)-2-methyl-3-[(S)-methylsulfinyl]-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-methyl-3-[(S)-methylsulfinyl]-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
PubChem CID125419486
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name(2S)-2-methyl-3-[(S)-methylsulfinyl]-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
SMILESC[C@H](C[S@](C)=O)C(=O)N[C@H]1CCCOc2ccccc21
InChIInChI=1S/C15H21NO3S/c1-11(10-20(2)18)15(17)16-13-7-5-9-19-14-8-4-3-6-12(13)14/h3-4,6,8,11,13H,5,7,9-10H2,1-2H3,(H,16,17)/t11-,13+,20+/m1/s1
InChIKeyLEPAQEFBLQDIJW-RZZGRXHGSA-N
XLogP2.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-[(S)-methylsulfinyl]-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide?
The IUPAC name of (2S)-2-methyl-3-[(S)-methylsulfinyl]-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide (CID 125419486) is (2S)-2-methyl-3-[(S)-methylsulfinyl]-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide.
What is the SMILES notation for (2S)-2-methyl-3-[(S)-methylsulfinyl]-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide?
The canonical SMILES for (2S)-2-methyl-3-[(S)-methylsulfinyl]-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide is C[C@H](C[S@](C)=O)C(=O)N[C@H]1CCCOc2ccccc21.
What is the InChIKey of (2S)-2-methyl-3-[(S)-methylsulfinyl]-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide?
The InChIKey is LEPAQEFBLQDIJW-RZZGRXHGSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-11(10-20(2)18)15(17)16-13-7-5-9-19-14-8-4-3-6-12(13)14/h3-4,6,8,11,13H,5,7,9-10H2,1-2H3,(H,16,17)/t11-,13+,20+/m1/s1.
What are the key properties of (2S)-2-methyl-3-[(S)-methylsulfinyl]-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide?
(2S)-2-methyl-3-[(S)-methylsulfinyl]-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide has a molecular weight of 295.40 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-3-[(S)-methylsulfinyl]-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide is sourced from PubChem (CID 125419486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).