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

C14H19NO2S — CID 95280877

IUPAC(2S)-2-methylsulfanyl-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
SMILESCS[C@@H](C)C(=O)N[C@@H]1CCCOc2ccccc21
InChIInChI=1S/C14H19NO2S/c1-10(18-2)14(16)15-12-7-5-9-17-13-8-4-3-6-11(12)13/h3-4,6,8,10,12H,5,7,9H2,1-2H3,(H,15,16)/t10-,12+/m0/s1
InChIKeyHAYVOICHCHERRL-CMPLNLGQSA-N
MW265.38 g/mol
LogP2.77
Rot. Bonds3

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

(2S)-2-methylsulfanyl-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide (PubChem CID 95280877) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is (2S)-2-methylsulfanyl-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-methylsulfanyl-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
PubChem CID95280877
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name(2S)-2-methylsulfanyl-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
SMILESCS[C@@H](C)C(=O)N[C@@H]1CCCOc2ccccc21
InChIInChI=1S/C14H19NO2S/c1-10(18-2)14(16)15-12-7-5-9-17-13-8-4-3-6-11(12)13/h3-4,6,8,10,12H,5,7,9H2,1-2H3,(H,15,16)/t10-,12+/m0/s1
InChIKeyHAYVOICHCHERRL-CMPLNLGQSA-N
XLogP2.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-methylsulfanyl-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide with MolForge

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Related Compounds

(2R)-2-methylsulfanyl-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
CID 95280878
2,2-dimethyl-N-[1-oxo-1-(2,3,4,5-tetrahydro-1-benzoxepin-5-ylamino)propan-2-yl]propanamide
CID 136580137
(2S)-2-methyl-3-[(S)-methylsulfinyl]-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
CID 125419486
3-amino-2-methyl-3-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide
CID 119761013
2-amino-2-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide;hydrochloride
CID 119310398
(2R)-2-(2-ethoxyethoxy)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
CID 95282629
3-propan-2-yloxy-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
CID 95280912
(2S)-2-bromo-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-methylbutanamide
CID 93300419
(2S)-2-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-methylbutanamide
CID 93300423
2-bromo-N-(3,4-dihydro-2H-chromen-4-yl)-3-methylbutanamide
CID 43244721
2-ethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)benzamide
CID 126787171
N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)cyclohexanecarboxamide
CID 110471677

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methylsulfanyl-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide?
The IUPAC name of (2S)-2-methylsulfanyl-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide (CID 95280877) is (2S)-2-methylsulfanyl-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide.
What is the SMILES notation for (2S)-2-methylsulfanyl-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide?
The canonical SMILES for (2S)-2-methylsulfanyl-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide is CS[C@@H](C)C(=O)N[C@@H]1CCCOc2ccccc21.
What is the InChIKey of (2S)-2-methylsulfanyl-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide?
The InChIKey is HAYVOICHCHERRL-CMPLNLGQSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-10(18-2)14(16)15-12-7-5-9-17-13-8-4-3-6-11(12)13/h3-4,6,8,10,12H,5,7,9H2,1-2H3,(H,15,16)/t10-,12+/m0/s1.
What are the key properties of (2S)-2-methylsulfanyl-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide?
(2S)-2-methylsulfanyl-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide has a molecular weight of 265.38 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methylsulfanyl-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide is sourced from PubChem (CID 95280877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).