(2S)-1-[(3R)-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-[[(2R)-oxan-2-yl]methoxy]propan-1-one

C18H25NO3S — CID 124777746

IUPAC(2S)-1-[(3R)-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-[[(2R)-oxan-2-yl]methoxy]propan-1-one
SMILESC[C@H](OC[C@H]1CCCCO1)C(=O)N1c2ccccc2SC[C@H]1C
InChIInChI=1S/C18H25NO3S/c1-13-12-23-17-9-4-3-8-16(17)19(13)18(20)14(2)22-11-15-7-5-6-10-21-15/h3-4,8-9,13-15H,5-7,10-12H2,1-2H3/t13-,14+,15-/m1/s1
InChIKeyAFAJNNFJDUQZSF-QLFBSQMISA-N
MW335.47 g/mol
LogP3.49
Rot. Bonds4

About (2S)-1-[(3R)-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-[[(2R)-oxan-2-yl]methoxy]propan-1-one

(2S)-1-[(3R)-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-[[(2R)-oxan-2-yl]methoxy]propan-1-one (PubChem CID 124777746) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is (2S)-1-[(3R)-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-[[(2R)-oxan-2-yl]methoxy]propan-1-one.

Molecular Properties

Compound Name(2S)-1-[(3R)-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-[[(2R)-oxan-2-yl]methoxy]propan-1-one
PubChem CID124777746
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name(2S)-1-[(3R)-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-[[(2R)-oxan-2-yl]methoxy]propan-1-one
SMILESC[C@H](OC[C@H]1CCCCO1)C(=O)N1c2ccccc2SC[C@H]1C
InChIInChI=1S/C18H25NO3S/c1-13-12-23-17-9-4-3-8-16(17)19(13)18(20)14(2)22-11-15-7-5-6-10-21-15/h3-4,8-9,13-15H,5-7,10-12H2,1-2H3/t13-,14+,15-/m1/s1
InChIKeyAFAJNNFJDUQZSF-QLFBSQMISA-N
XLogP3.49
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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(2R)-N-[2-(azepan-1-yl)phenyl]-2-[[(2S)-oxan-2-yl]methoxy]propanamide
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1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(oxan-2-ylmethoxy)propan-1-one
CID 120746267
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(2R)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-[[(2R)-oxan-2-yl]methoxy]propanamide
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(3R)-4-[(2S)-2-[[(2R)-oxan-2-yl]methoxy]propanoyl]-3-phenylpiperazin-2-one
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1-[2-(oxan-2-ylmethoxy)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169175
(2R)-N-(benzenesulfonyl)-2-[[(2R)-oxan-2-yl]methoxy]propanamide
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(2S)-2-[[(2R)-oxan-2-yl]methoxy]-1-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
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(2S)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[(2R)-oxan-2-yl]methoxy]propanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R)-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-[[(2R)-oxan-2-yl]methoxy]propan-1-one?
The IUPAC name of (2S)-1-[(3R)-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-[[(2R)-oxan-2-yl]methoxy]propan-1-one (CID 124777746) is (2S)-1-[(3R)-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-[[(2R)-oxan-2-yl]methoxy]propan-1-one.
What is the SMILES notation for (2S)-1-[(3R)-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-[[(2R)-oxan-2-yl]methoxy]propan-1-one?
The canonical SMILES for (2S)-1-[(3R)-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-[[(2R)-oxan-2-yl]methoxy]propan-1-one is C[C@H](OC[C@H]1CCCCO1)C(=O)N1c2ccccc2SC[C@H]1C.
What is the InChIKey of (2S)-1-[(3R)-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-[[(2R)-oxan-2-yl]methoxy]propan-1-one?
The InChIKey is AFAJNNFJDUQZSF-QLFBSQMISA-N. The full InChI is InChI=1S/C18H25NO3S/c1-13-12-23-17-9-4-3-8-16(17)19(13)18(20)14(2)22-11-15-7-5-6-10-21-15/h3-4,8-9,13-15H,5-7,10-12H2,1-2H3/t13-,14+,15-/m1/s1.
What are the key properties of (2S)-1-[(3R)-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-[[(2R)-oxan-2-yl]methoxy]propan-1-one?
(2S)-1-[(3R)-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-[[(2R)-oxan-2-yl]methoxy]propan-1-one has a molecular weight of 335.47 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R)-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-[[(2R)-oxan-2-yl]methoxy]propan-1-one is sourced from PubChem (CID 124777746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).