(2S)-2-amino-N-(2-cyclopropyl-1,3-benzothiazol-6-yl)-4-methylsulfanylbutanamide;hydrochloride

C15H20ClN3OS2 — CID 119306502

IUPAC(2S)-2-amino-N-(2-cyclopropyl-1,3-benzothiazol-6-yl)-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1ccc2nc(C3CC3)sc2c1.Cl
InChIInChI=1S/C15H19N3OS2.ClH/c1-20-7-6-11(16)14(19)17-10-4-5-12-13(8-10)21-15(18-12)9-2-3-9;/h4-5,8-9,11H,2-3,6-7,16H2,1H3,(H,17,19);1H/t11-;/m0./s1
InChIKeyLQRLGFGQMRHYOW-MERQFXBCSA-N
MW357.93 g/mol
LogP3.61
Rot. Bonds6

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

(2S)-2-amino-N-(2-cyclopropyl-1,3-benzothiazol-6-yl)-4-methylsulfanylbutanamide;hydrochloride (PubChem CID 119306502) has the molecular formula C15H20ClN3OS2 and a molecular weight of 357.93 g/mol. Its IUPAC name is (2S)-2-amino-N-(2-cyclopropyl-1,3-benzothiazol-6-yl)-4-methylsulfanylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-(2-cyclopropyl-1,3-benzothiazol-6-yl)-4-methylsulfanylbutanamide;hydrochloride
PubChem CID119306502
Molecular FormulaC15H20ClN3OS2
Molecular Weight357.93 g/mol
Exact Mass357.07
IUPAC Name(2S)-2-amino-N-(2-cyclopropyl-1,3-benzothiazol-6-yl)-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1ccc2nc(C3CC3)sc2c1.Cl
InChIInChI=1S/C15H19N3OS2.ClH/c1-20-7-6-11(16)14(19)17-10-4-5-12-13(8-10)21-15(18-12)9-2-3-9;/h4-5,8-9,11H,2-3,6-7,16H2,1H3,(H,17,19);1H/t11-;/m0./s1
InChIKeyLQRLGFGQMRHYOW-MERQFXBCSA-N
XLogP3.61
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.93
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-(2-methyl-1,3-benzothiazol-6-yl)-4-methylsulfanylbutanamide
CID 61179063
3-amino-N-(2-cyclopropyl-1,3-benzothiazol-6-yl)-2-methyl-3-phenylpropanamide;hydrochloride
CID 119754276
2-amino-N-(2-cyclopropyl-1,3-benzothiazol-6-yl)-2-(4-methylphenyl)acetamide
CID 120667928
3-amino-N-(2-cyclopropyl-1,3-benzothiazol-6-yl)propanamide;hydrochloride
CID 119306495
4-amino-N-(2-cyclopropyl-1,3-benzothiazol-6-yl)butanamide
CID 119306517
2-amino-4-methylsulfanyl-N-naphthalen-2-ylbutanamide;hydrochloride
CID 18408186
2-amino-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)hexanamide
CID 60853488
(2S)-2-amino-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119263179
(2S)-2-amino-4-methylsulfanyl-N-pyridin-4-ylbutanamide
CID 61148006
(2S)-N-(3-acetylphenyl)-2-amino-4-methylsulfanylbutanamide;hydrochloride
CID 119262966
(2R)-2-amino-N-(1,3-benzothiazol-2-yl)-4-methylsulfanylbutanamide
CID 104906860
methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate;hydrochloride
CID 119266102

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(2-cyclopropyl-1,3-benzothiazol-6-yl)-4-methylsulfanylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-(2-cyclopropyl-1,3-benzothiazol-6-yl)-4-methylsulfanylbutanamide;hydrochloride (CID 119306502) is (2S)-2-amino-N-(2-cyclopropyl-1,3-benzothiazol-6-yl)-4-methylsulfanylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-(2-cyclopropyl-1,3-benzothiazol-6-yl)-4-methylsulfanylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-(2-cyclopropyl-1,3-benzothiazol-6-yl)-4-methylsulfanylbutanamide;hydrochloride is CSCC[C@H](N)C(=O)Nc1ccc2nc(C3CC3)sc2c1.Cl.
What is the InChIKey of (2S)-2-amino-N-(2-cyclopropyl-1,3-benzothiazol-6-yl)-4-methylsulfanylbutanamide;hydrochloride?
The InChIKey is LQRLGFGQMRHYOW-MERQFXBCSA-N. The full InChI is InChI=1S/C15H19N3OS2.ClH/c1-20-7-6-11(16)14(19)17-10-4-5-12-13(8-10)21-15(18-12)9-2-3-9;/h4-5,8-9,11H,2-3,6-7,16H2,1H3,(H,17,19);1H/t11-;/m0./s1.
What are the key properties of (2S)-2-amino-N-(2-cyclopropyl-1,3-benzothiazol-6-yl)-4-methylsulfanylbutanamide;hydrochloride?
(2S)-2-amino-N-(2-cyclopropyl-1,3-benzothiazol-6-yl)-4-methylsulfanylbutanamide;hydrochloride has a molecular weight of 357.93 g/mol, XLogP of 3.61, 6 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-cyclopropyl-1,3-benzothiazol-6-yl)-4-methylsulfanylbutanamide;hydrochloride is sourced from PubChem (CID 119306502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).