(2S)-3-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropan-1-one

C13H18N2O3S — CID 94888789

IUPAC(2S)-3-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropan-1-one
SMILESNC[C@@H](C(=O)N1CCS(=O)(=O)CC1)c1ccccc1
InChIInChI=1S/C13H18N2O3S/c14-10-12(11-4-2-1-3-5-11)13(16)15-6-8-19(17,18)9-7-15/h1-5,12H,6-10,14H2/t12-/m1/s1
InChIKeyOXQARJSWWQNTAW-GFCCVEGCSA-N
MW282.36 g/mol
LogP-0.01
Rot. Bonds3

About (2S)-3-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropan-1-one

(2S)-3-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropan-1-one (PubChem CID 94888789) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is (2S)-3-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropan-1-one.

Molecular Properties

Compound Name(2S)-3-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropan-1-one
PubChem CID94888789
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name(2S)-3-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropan-1-one
SMILESNC[C@@H](C(=O)N1CCS(=O)(=O)CC1)c1ccccc1
InChIInChI=1S/C13H18N2O3S/c14-10-12(11-4-2-1-3-5-11)13(16)15-6-8-19(17,18)9-7-15/h1-5,12H,6-10,14H2/t12-/m1/s1
InChIKeyOXQARJSWWQNTAW-GFCCVEGCSA-N
XLogP-0.01
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropan-1-one;hydrochloride
CID 86777183
3-amino-1-(4-benzoylpiperazin-1-yl)-2-phenylpropan-1-one
CID 119683415
3-amino-1-(4,4-dimethylpiperidin-1-yl)-2-phenylpropan-1-one
CID 62937432
2-amino-1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-phenylethanone;hydrochloride
CID 119322888
3-amino-1-(1,4-oxazepan-4-yl)-2-phenylpropan-1-one
CID 55139401
3-amino-2-phenyl-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119707250
2-[1-(3-amino-2-phenylpropanoyl)piperidin-4-yl]acetamide;hydrochloride
CID 119727574
1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107023213
1-(3-amino-2-phenylpropanoyl)piperidine-3-carboxylic acid
CID 62877152
ethyl 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]piperazine-1-carboxylate
CID 56516688
3-amino-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-phenylpropan-1-one
CID 114797349
3-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenylpropan-1-one
CID 62876977

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropan-1-one?
The IUPAC name of (2S)-3-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropan-1-one (CID 94888789) is (2S)-3-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropan-1-one.
What is the SMILES notation for (2S)-3-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropan-1-one?
The canonical SMILES for (2S)-3-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropan-1-one is NC[C@@H](C(=O)N1CCS(=O)(=O)CC1)c1ccccc1.
What is the InChIKey of (2S)-3-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropan-1-one?
The InChIKey is OXQARJSWWQNTAW-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18N2O3S/c14-10-12(11-4-2-1-3-5-11)13(16)15-6-8-19(17,18)9-7-15/h1-5,12H,6-10,14H2/t12-/m1/s1.
What are the key properties of (2S)-3-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropan-1-one?
(2S)-3-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropan-1-one has a molecular weight of 282.36 g/mol, XLogP of -0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropan-1-one is sourced from PubChem (CID 94888789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).