(2S)-2-amino-N-(2-methyl-1,3-benzothiazol-6-yl)-4-methylsulfanylbutanamide

C13H17N3OS2 — CID 61179063

IUPAC(2S)-2-amino-N-(2-methyl-1,3-benzothiazol-6-yl)-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)Nc1ccc2nc(C)sc2c1
InChIInChI=1S/C13H17N3OS2/c1-8-15-11-4-3-9(7-12(11)19-8)16-13(17)10(14)5-6-18-2/h3-4,7,10H,5-6,14H2,1-2H3,(H,16,17)/t10-/m0/s1
InChIKeyJJEKCAKEPGKBKW-JTQLQIEISA-N
MW295.43 g/mol
LogP2.62
Rot. Bonds5

About (2S)-2-amino-N-(2-methyl-1,3-benzothiazol-6-yl)-4-methylsulfanylbutanamide

(2S)-2-amino-N-(2-methyl-1,3-benzothiazol-6-yl)-4-methylsulfanylbutanamide (PubChem CID 61179063) has the molecular formula C13H17N3OS2 and a molecular weight of 295.43 g/mol. Its IUPAC name is (2S)-2-amino-N-(2-methyl-1,3-benzothiazol-6-yl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(2-methyl-1,3-benzothiazol-6-yl)-4-methylsulfanylbutanamide
PubChem CID61179063
Molecular FormulaC13H17N3OS2
Molecular Weight295.43 g/mol
Exact Mass295.08
IUPAC Name(2S)-2-amino-N-(2-methyl-1,3-benzothiazol-6-yl)-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)Nc1ccc2nc(C)sc2c1
InChIInChI=1S/C13H17N3OS2/c1-8-15-11-4-3-9(7-12(11)19-8)16-13(17)10(14)5-6-18-2/h3-4,7,10H,5-6,14H2,1-2H3,(H,16,17)/t10-/m0/s1
InChIKeyJJEKCAKEPGKBKW-JTQLQIEISA-N
XLogP2.62
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-(2-cyclopropyl-1,3-benzothiazol-6-yl)-4-methylsulfanylbutanamide;hydrochloride
CID 119306502
2-amino-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide
CID 43702545
2-amino-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)hexanamide
CID 60853488
4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylbenzoic acid
CID 104908297
2-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide
CID 47300462
(2S)-2-amino-4-methylsulfanyl-N-pyridin-4-ylbutanamide
CID 61148006
(2S)-2-amino-N-(4-fluoro-3-methylphenyl)-4-methylsulfanylbutanamide
CID 55119461
2-amino-4-methylsulfanyl-N-naphthalen-2-ylbutanamide;hydrochloride
CID 18408186
(2R)-2-amino-N-(1,3-benzothiazol-2-yl)-4-methylsulfanylbutanamide
CID 104906860
(2S)-2-amino-N-(6-bromonaphthalen-2-yl)-4-methylsulfanylbutanamide
CID 81259945
(2S)-2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119276819
(2S)-2-amino-4-methylsulfanyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]butanamide;hydrochloride
CID 119270939

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(2-methyl-1,3-benzothiazol-6-yl)-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-(2-methyl-1,3-benzothiazol-6-yl)-4-methylsulfanylbutanamide (CID 61179063) is (2S)-2-amino-N-(2-methyl-1,3-benzothiazol-6-yl)-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(2-methyl-1,3-benzothiazol-6-yl)-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(2-methyl-1,3-benzothiazol-6-yl)-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)Nc1ccc2nc(C)sc2c1.
What is the InChIKey of (2S)-2-amino-N-(2-methyl-1,3-benzothiazol-6-yl)-4-methylsulfanylbutanamide?
The InChIKey is JJEKCAKEPGKBKW-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17N3OS2/c1-8-15-11-4-3-9(7-12(11)19-8)16-13(17)10(14)5-6-18-2/h3-4,7,10H,5-6,14H2,1-2H3,(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-N-(2-methyl-1,3-benzothiazol-6-yl)-4-methylsulfanylbutanamide?
(2S)-2-amino-N-(2-methyl-1,3-benzothiazol-6-yl)-4-methylsulfanylbutanamide has a molecular weight of 295.43 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(2-methyl-1,3-benzothiazol-6-yl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 61179063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).