N-[(2S)-1-aminopropan-2-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide;hydrochloride

C12H16ClN3OS2 — CID 120506197

IUPACN-[(2S)-1-aminopropan-2-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide;hydrochloride
SMILESC[C@@H](CN)NC(=O)CSc1nc2ccccc2s1.Cl
InChIInChI=1S/C12H15N3OS2.ClH/c1-8(6-13)14-11(16)7-17-12-15-9-4-2-3-5-10(9)18-12;/h2-5,8H,6-7,13H2,1H3,(H,14,16);1H/t8-;/m0./s1
InChIKeyLMPJMPLFNOPZIP-QRPNPIFTSA-N
MW317.87 g/mol
LogP2.27
Rot. Bonds5

About N-[(2S)-1-aminopropan-2-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide;hydrochloride

N-[(2S)-1-aminopropan-2-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide;hydrochloride (PubChem CID 120506197) has the molecular formula C12H16ClN3OS2 and a molecular weight of 317.87 g/mol. Its IUPAC name is N-[(2S)-1-aminopropan-2-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-[(2S)-1-aminopropan-2-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide;hydrochloride
PubChem CID120506197
Molecular FormulaC12H16ClN3OS2
Molecular Weight317.87 g/mol
Exact Mass317.04
IUPAC NameN-[(2S)-1-aminopropan-2-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide;hydrochloride
SMILESC[C@@H](CN)NC(=O)CSc1nc2ccccc2s1.Cl
InChIInChI=1S/C12H15N3OS2.ClH/c1-8(6-13)14-11(16)7-17-12-15-9-4-2-3-5-10(9)18-12;/h2-5,8H,6-7,13H2,1H3,(H,14,16);1H/t8-;/m0./s1
InChIKeyLMPJMPLFNOPZIP-QRPNPIFTSA-N
XLogP2.27
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.87
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 40617475
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-thiophen-2-ylethyl)acetamide
CID 16539608
N-(2-amino-1-cyclohexylethyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide;hydrochloride
CID 119590714
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 7756757
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 103716293
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methoxyethoxy)acetamide
CID 79676474
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-hydroxypentyl)acetamide
CID 107299972
N-(1-amino-2-cyclopropylpropan-2-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide;hydrochloride
CID 119574235
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[cyclopropyl-(4-methylphenyl)methyl]acetamide
CID 46526058
N-(4-acetamidophenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 1348443
2-(1,3-benzothiazol-2-ylsulfanyl)-N,N-bis(2-methylpropyl)acetamide
CID 43853387
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]acetamide
CID 98287953

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-aminopropan-2-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide;hydrochloride?
The IUPAC name of N-[(2S)-1-aminopropan-2-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide;hydrochloride (CID 120506197) is N-[(2S)-1-aminopropan-2-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide;hydrochloride.
What is the SMILES notation for N-[(2S)-1-aminopropan-2-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide;hydrochloride?
The canonical SMILES for N-[(2S)-1-aminopropan-2-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide;hydrochloride is C[C@@H](CN)NC(=O)CSc1nc2ccccc2s1.Cl.
What is the InChIKey of N-[(2S)-1-aminopropan-2-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide;hydrochloride?
The InChIKey is LMPJMPLFNOPZIP-QRPNPIFTSA-N. The full InChI is InChI=1S/C12H15N3OS2.ClH/c1-8(6-13)14-11(16)7-17-12-15-9-4-2-3-5-10(9)18-12;/h2-5,8H,6-7,13H2,1H3,(H,14,16);1H/t8-;/m0./s1.
What are the key properties of N-[(2S)-1-aminopropan-2-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide;hydrochloride?
N-[(2S)-1-aminopropan-2-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide;hydrochloride has a molecular weight of 317.87 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-aminopropan-2-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide;hydrochloride is sourced from PubChem (CID 120506197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).