(2S)-2-amino-3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride

C13H18ClN3OS — CID 119266077

IUPAC(2S)-2-amino-3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
SMILESCc1cccc2sc(NC(=O)[C@@H](N)C(C)C)nc12.Cl
InChIInChI=1S/C13H17N3OS.ClH/c1-7(2)10(14)12(17)16-13-15-11-8(3)5-4-6-9(11)18-13;/h4-7,10H,14H2,1-3H3,(H,15,16,17);1H/t10-;/m0./s1
InChIKeyKMSFJOKBMNRFGQ-PPHPATTJSA-N
MW299.83 g/mol
LogP2.95
Rot. Bonds3

About (2S)-2-amino-3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride

(2S)-2-amino-3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride (PubChem CID 119266077) has the molecular formula C13H18ClN3OS and a molecular weight of 299.83 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
PubChem CID119266077
Molecular FormulaC13H18ClN3OS
Molecular Weight299.83 g/mol
Exact Mass299.09
IUPAC Name(2S)-2-amino-3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
SMILESCc1cccc2sc(NC(=O)[C@@H](N)C(C)C)nc12.Cl
InChIInChI=1S/C13H17N3OS.ClH/c1-7(2)10(14)12(17)16-13-15-11-8(3)5-4-6-9(11)18-13;/h4-7,10H,14H2,1-3H3,(H,15,16,17);1H/t10-;/m0./s1
InChIKeyKMSFJOKBMNRFGQ-PPHPATTJSA-N
XLogP2.95
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.83
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-(1,3-benzothiazol-2-yl)-3-methylbutanamide;hydrochloride
CID 119262464
(2R)-N-(4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)propanamide
CID 837350
4-methyl-N-[3-methyl-1-[(4-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 76879382
2,2,2-trifluoro-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 34555190
(E)-N-(4-methyl-1,3-benzothiazol-2-yl)but-2-enamide
CID 110459733
3,5-dimethoxy-N-[(2S)-3-methyl-1-[(4-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 2093956
2-methyl-1-(4-methyl-1,3-benzothiazol-2-yl)guanidine
CID 45077657
3-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide
CID 12646557
2-hydroxy-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 18126545
(2S)-2-amino-N-(2-chloro-6-methylphenyl)-3-methylbutanamide
CID 66254944
(2S)-2-amino-3-methyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]butanamide;hydrochloride
CID 119267022
(2S)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2-amino-3-methylbutanamide;hydrochloride
CID 119277664

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride (CID 119266077) is (2S)-2-amino-3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride is Cc1cccc2sc(NC(=O)[C@@H](N)C(C)C)nc12.Cl.
What is the InChIKey of (2S)-2-amino-3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride?
The InChIKey is KMSFJOKBMNRFGQ-PPHPATTJSA-N. The full InChI is InChI=1S/C13H17N3OS.ClH/c1-7(2)10(14)12(17)16-13-15-11-8(3)5-4-6-9(11)18-13;/h4-7,10H,14H2,1-3H3,(H,15,16,17);1H/t10-;/m0./s1.
What are the key properties of (2S)-2-amino-3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride?
(2S)-2-amino-3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride has a molecular weight of 299.83 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride is sourced from PubChem (CID 119266077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).