(2S)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-ethoxypropanamide

C14H19N3O2S — CID 94809192

IUPAC(2S)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-ethoxypropanamide
SMILESCCO[C@@H](C)C(=O)NCCNc1nc2ccccc2s1
InChIInChI=1S/C14H19N3O2S/c1-3-19-10(2)13(18)15-8-9-16-14-17-11-6-4-5-7-12(11)20-14/h4-7,10H,3,8-9H2,1-2H3,(H,15,18)(H,16,17)/t10-/m0/s1
InChIKeyZXPVTUZZKPNAKI-JTQLQIEISA-N
MW293.39 g/mol
LogP2.25
Rot. Bonds7

About (2S)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-ethoxypropanamide

(2S)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-ethoxypropanamide (PubChem CID 94809192) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is (2S)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-ethoxypropanamide.

Molecular Properties

Compound Name(2S)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-ethoxypropanamide
PubChem CID94809192
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name(2S)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-ethoxypropanamide
SMILESCCO[C@@H](C)C(=O)NCCNc1nc2ccccc2s1
InChIInChI=1S/C14H19N3O2S/c1-3-19-10(2)13(18)15-8-9-16-14-17-11-6-4-5-7-12(11)20-14/h4-7,10H,3,8-9H2,1-2H3,(H,15,18)(H,16,17)/t10-/m0/s1
InChIKeyZXPVTUZZKPNAKI-JTQLQIEISA-N
XLogP2.25
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3,3-dimethylbutanamide
CID 47165966
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(methylamino)acetamide
CID 120703645
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-N',N'-dipropylpentanediamide
CID 56546359
1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-butyl-2-methylguanidine;hydroiodide
CID 111150865
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(2-oxopiperidin-1-yl)-2-phenylacetamide
CID 56505681
1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111222033
tert-butyl N-[2-[[N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885500
2-(1,3-benzothiazol-2-ylamino)-N-(2-methylpropyl)acetamide
CID 113219085
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(6-methyl-3-pyridinyl)acetamide
CID 51089603
1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111234587
(2S)-N-(1,3-benzothiazol-2-yl)-2-(carbamoylamino)-3-methylbutanamide
CID 8928085
(2S)-2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethoxy]propanoic acid
CID 104876136

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-ethoxypropanamide?
The IUPAC name of (2S)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-ethoxypropanamide (CID 94809192) is (2S)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-ethoxypropanamide.
What is the SMILES notation for (2S)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-ethoxypropanamide?
The canonical SMILES for (2S)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-ethoxypropanamide is CCO[C@@H](C)C(=O)NCCNc1nc2ccccc2s1.
What is the InChIKey of (2S)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-ethoxypropanamide?
The InChIKey is ZXPVTUZZKPNAKI-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-3-19-10(2)13(18)15-8-9-16-14-17-11-6-4-5-7-12(11)20-14/h4-7,10H,3,8-9H2,1-2H3,(H,15,18)(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-ethoxypropanamide?
(2S)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-ethoxypropanamide has a molecular weight of 293.39 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-ethoxypropanamide is sourced from PubChem (CID 94809192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).