(2S)-2-amino-N-(1,3-benzothiazol-2-yl)-3-methylbutanamide;hydrochloride

C12H16ClN3OS — CID 119262464

IUPAC(2S)-2-amino-N-(1,3-benzothiazol-2-yl)-3-methylbutanamide;hydrochloride
SMILESCC(C)[C@H](N)C(=O)Nc1nc2ccccc2s1.Cl
InChIInChI=1S/C12H15N3OS.ClH/c1-7(2)10(13)11(16)15-12-14-8-5-3-4-6-9(8)17-12;/h3-7,10H,13H2,1-2H3,(H,14,15,16);1H/t10-;/m0./s1
InChIKeyWSWHTJLEXGNUAL-PPHPATTJSA-N
MW285.80 g/mol
LogP2.64
Rot. Bonds3

About (2S)-2-amino-N-(1,3-benzothiazol-2-yl)-3-methylbutanamide;hydrochloride

(2S)-2-amino-N-(1,3-benzothiazol-2-yl)-3-methylbutanamide;hydrochloride (PubChem CID 119262464) has the molecular formula C12H16ClN3OS and a molecular weight of 285.80 g/mol. Its IUPAC name is (2S)-2-amino-N-(1,3-benzothiazol-2-yl)-3-methylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-(1,3-benzothiazol-2-yl)-3-methylbutanamide;hydrochloride
PubChem CID119262464
Molecular FormulaC12H16ClN3OS
Molecular Weight285.80 g/mol
Exact Mass285.07
IUPAC Name(2S)-2-amino-N-(1,3-benzothiazol-2-yl)-3-methylbutanamide;hydrochloride
SMILESCC(C)[C@H](N)C(=O)Nc1nc2ccccc2s1.Cl
InChIInChI=1S/C12H15N3OS.ClH/c1-7(2)10(13)11(16)15-12-14-8-5-3-4-6-9(8)17-12;/h3-7,10H,13H2,1-2H3,(H,14,15,16);1H/t10-;/m0./s1
InChIKeyWSWHTJLEXGNUAL-PPHPATTJSA-N
XLogP2.64
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.80
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2-amino-3-methylbutanamide;hydrochloride
CID 119277664
2-amino-N-(1,3-benzothiazol-2-yl)-3-methoxypropanamide
CID 81081342
(2S)-2-amino-3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 119266077
(2S)-N-(1,3-benzothiazol-2-yl)-2-(carbamoylamino)-3-methylbutanamide
CID 8928085
(2S)-2-amino-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-methylbutanamide
CID 18664320
N-(1,3-benzothiazol-2-yl)-2-methyl-3-phenylpropanamide
CID 57299473
(2S)-N-(1,3-benzothiazol-2-yl)-2-phenylsulfanylpropanamide
CID 8882295
(2R)-2-amino-N-(1,3-benzothiazol-2-yl)-4-methylsulfanylbutanamide
CID 104906860
2-amino-3-methyl-N-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide
CID 130313053
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
N-(1,3-benzothiazol-2-yl)-2-hydroxybutanamide;silver
CID 87950103
N-(1,3-benzothiazol-2-ylcarbamothioyl)-2-methylpropanamide
CID 17099689

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(1,3-benzothiazol-2-yl)-3-methylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-(1,3-benzothiazol-2-yl)-3-methylbutanamide;hydrochloride (CID 119262464) is (2S)-2-amino-N-(1,3-benzothiazol-2-yl)-3-methylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-(1,3-benzothiazol-2-yl)-3-methylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-(1,3-benzothiazol-2-yl)-3-methylbutanamide;hydrochloride is CC(C)[C@H](N)C(=O)Nc1nc2ccccc2s1.Cl.
What is the InChIKey of (2S)-2-amino-N-(1,3-benzothiazol-2-yl)-3-methylbutanamide;hydrochloride?
The InChIKey is WSWHTJLEXGNUAL-PPHPATTJSA-N. The full InChI is InChI=1S/C12H15N3OS.ClH/c1-7(2)10(13)11(16)15-12-14-8-5-3-4-6-9(8)17-12;/h3-7,10H,13H2,1-2H3,(H,14,15,16);1H/t10-;/m0./s1.
What are the key properties of (2S)-2-amino-N-(1,3-benzothiazol-2-yl)-3-methylbutanamide;hydrochloride?
(2S)-2-amino-N-(1,3-benzothiazol-2-yl)-3-methylbutanamide;hydrochloride has a molecular weight of 285.80 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(1,3-benzothiazol-2-yl)-3-methylbutanamide;hydrochloride is sourced from PubChem (CID 119262464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).