(2S)-2-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide;hydrochloride

C15H22ClN3O2S — CID 119672163

IUPAC(2S)-2-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide;hydrochloride
SMILESCCOc1ccc2nc(NC(=O)[C@@H](N)C(C)(C)C)sc2c1.Cl
InChIInChI=1S/C15H21N3O2S.ClH/c1-5-20-9-6-7-10-11(8-9)21-14(17-10)18-13(19)12(16)15(2,3)4;/h6-8,12H,5,16H2,1-4H3,(H,17,18,19);1H/t12-;/m1./s1
InChIKeyVKHAPMBILOJXJK-UTONKHPSSA-N
MW343.88 g/mol
LogP3.43
Rot. Bonds4

About (2S)-2-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide;hydrochloride

(2S)-2-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide;hydrochloride (PubChem CID 119672163) has the molecular formula C15H22ClN3O2S and a molecular weight of 343.88 g/mol. Its IUPAC name is (2S)-2-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide;hydrochloride
PubChem CID119672163
Molecular FormulaC15H22ClN3O2S
Molecular Weight343.88 g/mol
Exact Mass343.11
IUPAC Name(2S)-2-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide;hydrochloride
SMILESCCOc1ccc2nc(NC(=O)[C@@H](N)C(C)(C)C)sc2c1.Cl
InChIInChI=1S/C15H21N3O2S.ClH/c1-5-20-9-6-7-10-11(8-9)21-14(17-10)18-13(19)12(16)15(2,3)4;/h6-8,12H,5,16H2,1-4H3,(H,17,18,19);1H/t12-;/m1./s1
InChIKeyVKHAPMBILOJXJK-UTONKHPSSA-N
XLogP3.43
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.88
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide;hydrochloride
CID 120558679
3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 60835509
3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 62729387
2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide
CID 17244734
(2S)-2-(carbamoylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylpentanamide
CID 8883314
2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 54409195
butyl N-(6-ethoxy-1,3-benzothiazol-2-yl)carbamate
CID 108747722
3-(6-ethoxy-1,3-benzothiazol-2-yl)-1,1-diethylurea
CID 3926238
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-iodobenzamide
CID 5186892
[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 3-aminobenzoate
CID 23744805
(2S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 8882955
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 19210139

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide;hydrochloride (CID 119672163) is (2S)-2-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide;hydrochloride is CCOc1ccc2nc(NC(=O)[C@@H](N)C(C)(C)C)sc2c1.Cl.
What is the InChIKey of (2S)-2-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide;hydrochloride?
The InChIKey is VKHAPMBILOJXJK-UTONKHPSSA-N. The full InChI is InChI=1S/C15H21N3O2S.ClH/c1-5-20-9-6-7-10-11(8-9)21-14(17-10)18-13(19)12(16)15(2,3)4;/h6-8,12H,5,16H2,1-4H3,(H,17,18,19);1H/t12-;/m1./s1.
What are the key properties of (2S)-2-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide;hydrochloride?
(2S)-2-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide;hydrochloride has a molecular weight of 343.88 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide;hydrochloride is sourced from PubChem (CID 119672163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).