(2S)-N-[(6S)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-methylsulfonylpropanamide

C13H20N2O3S2 — CID 94112837

IUPAC(2S)-N-[(6S)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-methylsulfonylpropanamide
SMILESCC[C@H]1CCc2nc(NC(=O)[C@H](C)S(C)(=O)=O)sc2C1
InChIInChI=1S/C13H20N2O3S2/c1-4-9-5-6-10-11(7-9)19-13(14-10)15-12(16)8(2)20(3,17)18/h8-9H,4-7H2,1-3H3,(H,14,15,16)/t8-,9-/m0/s1
InChIKeyLCUIMZVRHRYTKR-IUCAKERBSA-N
MW316.45 g/mol
LogP2.03
Rot. Bonds4

About (2S)-N-[(6S)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-methylsulfonylpropanamide

(2S)-N-[(6S)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-methylsulfonylpropanamide (PubChem CID 94112837) has the molecular formula C13H20N2O3S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is (2S)-N-[(6S)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-methylsulfonylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(6S)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-methylsulfonylpropanamide
PubChem CID94112837
Molecular FormulaC13H20N2O3S2
Molecular Weight316.45 g/mol
Exact Mass316.09
IUPAC Name(2S)-N-[(6S)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-methylsulfonylpropanamide
SMILESCC[C@H]1CCc2nc(NC(=O)[C@H](C)S(C)(=O)=O)sc2C1
InChIInChI=1S/C13H20N2O3S2/c1-4-9-5-6-10-11(7-9)19-13(14-10)15-12(16)8(2)20(3,17)18/h8-9H,4-7H2,1-3H3,(H,14,15,16)/t8-,9-/m0/s1
InChIKeyLCUIMZVRHRYTKR-IUCAKERBSA-N
XLogP2.03
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(6S)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-methylsulfonylpropanamide with MolForge

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Related Compounds

(2S)-2-amino-N-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide
CID 119713639
2-amino-N-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(oxan-4-yl)acetamide
CID 120786534
6-ethyl-N-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 62942724
N-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 154834730
2-[methyl(methylsulfonyl)amino]-N-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 60610311
N-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119713660
2-(aminomethyl)-N-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 119713649
N-[(6R)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-morpholin-4-yl-4-oxobutanamide
CID 94666300
6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde
CID 62927739
N-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 55810400
1-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-[1-(2-methoxyethyl)piperidin-4-yl]urea
CID 126791727
2-(2,4-dimethoxyphenyl)-N-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 55810242

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(6S)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-methylsulfonylpropanamide?
The IUPAC name of (2S)-N-[(6S)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-methylsulfonylpropanamide (CID 94112837) is (2S)-N-[(6S)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-methylsulfonylpropanamide.
What is the SMILES notation for (2S)-N-[(6S)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-methylsulfonylpropanamide?
The canonical SMILES for (2S)-N-[(6S)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-methylsulfonylpropanamide is CC[C@H]1CCc2nc(NC(=O)[C@H](C)S(C)(=O)=O)sc2C1.
What is the InChIKey of (2S)-N-[(6S)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-methylsulfonylpropanamide?
The InChIKey is LCUIMZVRHRYTKR-IUCAKERBSA-N. The full InChI is InChI=1S/C13H20N2O3S2/c1-4-9-5-6-10-11(7-9)19-13(14-10)15-12(16)8(2)20(3,17)18/h8-9H,4-7H2,1-3H3,(H,14,15,16)/t8-,9-/m0/s1.
What are the key properties of (2S)-N-[(6S)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-methylsulfonylpropanamide?
(2S)-N-[(6S)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-methylsulfonylpropanamide has a molecular weight of 316.45 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(6S)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-methylsulfonylpropanamide is sourced from PubChem (CID 94112837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).