(2R)-2-amino-N-(1,3-benzothiazol-2-yl)-4-methylsulfanylbutanamide

C12H15N3OS2 — CID 104906860

IUPAC(2R)-2-amino-N-(1,3-benzothiazol-2-yl)-4-methylsulfanylbutanamide
SMILESCSCC[C@@H](N)C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C12H15N3OS2/c1-17-7-6-8(13)11(16)15-12-14-9-4-2-3-5-10(9)18-12/h2-5,8H,6-7,13H2,1H3,(H,14,15,16)/t8-/m1/s1
InChIKeyYZHWQYLAHSJTKO-MRVPVSSYSA-N
MW281.41 g/mol
LogP2.32
Rot. Bonds5

About (2R)-2-amino-N-(1,3-benzothiazol-2-yl)-4-methylsulfanylbutanamide

(2R)-2-amino-N-(1,3-benzothiazol-2-yl)-4-methylsulfanylbutanamide (PubChem CID 104906860) has the molecular formula C12H15N3OS2 and a molecular weight of 281.41 g/mol. Its IUPAC name is (2R)-2-amino-N-(1,3-benzothiazol-2-yl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-(1,3-benzothiazol-2-yl)-4-methylsulfanylbutanamide
PubChem CID104906860
Molecular FormulaC12H15N3OS2
Molecular Weight281.41 g/mol
Exact Mass281.07
IUPAC Name(2R)-2-amino-N-(1,3-benzothiazol-2-yl)-4-methylsulfanylbutanamide
SMILESCSCC[C@@H](N)C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C12H15N3OS2/c1-17-7-6-8(13)11(16)15-12-14-9-4-2-3-5-10(9)18-12/h2-5,8H,6-7,13H2,1H3,(H,14,15,16)/t8-/m1/s1
InChIKeyYZHWQYLAHSJTKO-MRVPVSSYSA-N
XLogP2.32
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.41
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-(1,3-benzothiazol-2-yl)-3-methoxypropanamide
CID 81081342
2-(1,3-benzothiazol-2-ylamino)-4-methylsulfanylbutanoic acid
CID 651739
(2S)-2-amino-N-(1,3-benzothiazol-2-yl)-3-methylbutanamide;hydrochloride
CID 119262464
N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 8881985
(2S)-2-amino-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide
CID 119267011
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate
CID 2915351
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 2168849
[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl] acetate
CID 2933835
N-(1,3-benzothiazol-2-yl)-2-hydroxybutanamide;silver
CID 87950103
(2S)-2-amino-N-(5-benzyl-1,3-thiazol-2-yl)-4-methylsulfanylbutanamide;hydrochloride
CID 119270233
N-(1,3-benzothiazol-2-yl)-2-methyl-3-phenylpropanamide
CID 57299473
(2S)-N-(1,3-benzothiazol-2-yl)-2-phenylsulfanylpropanamide
CID 8882295

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-(1,3-benzothiazol-2-yl)-4-methylsulfanylbutanamide?
The IUPAC name of (2R)-2-amino-N-(1,3-benzothiazol-2-yl)-4-methylsulfanylbutanamide (CID 104906860) is (2R)-2-amino-N-(1,3-benzothiazol-2-yl)-4-methylsulfanylbutanamide.
What is the SMILES notation for (2R)-2-amino-N-(1,3-benzothiazol-2-yl)-4-methylsulfanylbutanamide?
The canonical SMILES for (2R)-2-amino-N-(1,3-benzothiazol-2-yl)-4-methylsulfanylbutanamide is CSCC[C@@H](N)C(=O)Nc1nc2ccccc2s1.
What is the InChIKey of (2R)-2-amino-N-(1,3-benzothiazol-2-yl)-4-methylsulfanylbutanamide?
The InChIKey is YZHWQYLAHSJTKO-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H15N3OS2/c1-17-7-6-8(13)11(16)15-12-14-9-4-2-3-5-10(9)18-12/h2-5,8H,6-7,13H2,1H3,(H,14,15,16)/t8-/m1/s1.
What are the key properties of (2R)-2-amino-N-(1,3-benzothiazol-2-yl)-4-methylsulfanylbutanamide?
(2R)-2-amino-N-(1,3-benzothiazol-2-yl)-4-methylsulfanylbutanamide has a molecular weight of 281.41 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-(1,3-benzothiazol-2-yl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 104906860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).