(2S)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2-amino-3-methylbutanamide;hydrochloride

C14H19ClN4O2S — CID 119277664

IUPAC(2S)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2-amino-3-methylbutanamide;hydrochloride
SMILESCC(=O)Nc1ccc2nc(NC(=O)[C@@H](N)C(C)C)sc2c1.Cl
InChIInChI=1S/C14H18N4O2S.ClH/c1-7(2)12(15)13(20)18-14-17-10-5-4-9(16-8(3)19)6-11(10)21-14;/h4-7,12H,15H2,1-3H3,(H,16,19)(H,17,18,20);1H/t12-;/m0./s1
InChIKeyYFROOOAFGUQATN-YDALLXLXSA-N
MW342.85 g/mol
LogP2.60
Rot. Bonds4

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

(2S)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2-amino-3-methylbutanamide;hydrochloride (PubChem CID 119277664) has the molecular formula C14H19ClN4O2S and a molecular weight of 342.85 g/mol. Its IUPAC name is (2S)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2-amino-3-methylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2-amino-3-methylbutanamide;hydrochloride
PubChem CID119277664
Molecular FormulaC14H19ClN4O2S
Molecular Weight342.85 g/mol
Exact Mass342.09
IUPAC Name(2S)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2-amino-3-methylbutanamide;hydrochloride
SMILESCC(=O)Nc1ccc2nc(NC(=O)[C@@H](N)C(C)C)sc2c1.Cl
InChIInChI=1S/C14H18N4O2S.ClH/c1-7(2)12(15)13(20)18-14-17-10-5-4-9(16-8(3)19)6-11(10)21-14;/h4-7,12H,15H2,1-3H3,(H,16,19)(H,17,18,20);1H/t12-;/m0./s1
InChIKeyYFROOOAFGUQATN-YDALLXLXSA-N
XLogP2.60
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.85
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-(1,3-benzothiazol-2-yl)-3-methylbutanamide;hydrochloride
CID 119262464
N-(2-acetamido-1,3-benzothiazol-6-yl)-2-methylpropanamide
CID 46290994
N-[1-[(6-acetamido-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]-5-bromothiophene-2-carboxamide
CID 55832504
(2S)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenoxy)propanamide
CID 2215184
N-(6-amino-1,3-benzothiazol-2-yl)-2-hydroxypropanamide
CID 43164972
N-[2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-6-yl]acetamide
CID 50882316
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-phenoxybutanamide
CID 24627839
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 954022
N-[6-[(2,5-dimethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]acetamide
CID 46325788
N-(6-acetamido-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide
CID 952086
2-amino-3-methyl-N-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide
CID 130313053
(2S)-2-amino-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylpentanamide
CID 61173509

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2-amino-3-methylbutanamide;hydrochloride?
The IUPAC name of (2S)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2-amino-3-methylbutanamide;hydrochloride (CID 119277664) is (2S)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2-amino-3-methylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2-amino-3-methylbutanamide;hydrochloride?
The canonical SMILES for (2S)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2-amino-3-methylbutanamide;hydrochloride is CC(=O)Nc1ccc2nc(NC(=O)[C@@H](N)C(C)C)sc2c1.Cl.
What is the InChIKey of (2S)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2-amino-3-methylbutanamide;hydrochloride?
The InChIKey is YFROOOAFGUQATN-YDALLXLXSA-N. The full InChI is InChI=1S/C14H18N4O2S.ClH/c1-7(2)12(15)13(20)18-14-17-10-5-4-9(16-8(3)19)6-11(10)21-14;/h4-7,12H,15H2,1-3H3,(H,16,19)(H,17,18,20);1H/t12-;/m0./s1.
What are the key properties of (2S)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2-amino-3-methylbutanamide;hydrochloride?
(2S)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2-amino-3-methylbutanamide;hydrochloride has a molecular weight of 342.85 g/mol, XLogP of 2.60, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2-amino-3-methylbutanamide;hydrochloride is sourced from PubChem (CID 119277664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).