2-[(Z)-[amino-(4-bromothiophen-2-yl)methylidene]amino]oxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide

C17H18BrN3O2S — CID 94592234

IUPAC2-[(Z)-[amino-(4-bromothiophen-2-yl)methylidene]amino]oxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
SMILESN/C(=N\OCC(=O)N[C@H]1CCCc2ccccc21)c1cc(Br)cs1
InChIInChI=1S/C17H18BrN3O2S/c18-12-8-15(24-10-12)17(19)21-23-9-16(22)20-14-7-3-5-11-4-1-2-6-13(11)14/h1-2,4,6,8,10,14H,3,5,7,9H2,(H2,19,21)(H,20,22)/t14-/m0/s1
InChIKeyRLEMIHAPWHHYAZ-AWEZNQCLSA-N
MW408.32 g/mol
LogP3.34
Rot. Bonds5

About 2-[(Z)-[amino-(4-bromothiophen-2-yl)methylidene]amino]oxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide

2-[(Z)-[amino-(4-bromothiophen-2-yl)methylidene]amino]oxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide (PubChem CID 94592234) has the molecular formula C17H18BrN3O2S and a molecular weight of 408.32 g/mol. Its IUPAC name is 2-[(Z)-[amino-(4-bromothiophen-2-yl)methylidene]amino]oxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide.

Molecular Properties

Compound Name2-[(Z)-[amino-(4-bromothiophen-2-yl)methylidene]amino]oxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
PubChem CID94592234
Molecular FormulaC17H18BrN3O2S
Molecular Weight408.32 g/mol
Exact Mass407.03
IUPAC Name2-[(Z)-[amino-(4-bromothiophen-2-yl)methylidene]amino]oxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
SMILESN/C(=N\OCC(=O)N[C@H]1CCCc2ccccc21)c1cc(Br)cs1
InChIInChI=1S/C17H18BrN3O2S/c18-12-8-15(24-10-12)17(19)21-23-9-16(22)20-14-7-3-5-11-4-1-2-6-13(11)14/h1-2,4,6,8,10,14H,3,5,7,9H2,(H2,19,21)(H,20,22)/t14-/m0/s1
InChIKeyRLEMIHAPWHHYAZ-AWEZNQCLSA-N
XLogP3.34
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.32
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2-[(Z)-1-thiophen-2-ylethylideneamino]oxyacetamide
CID 6183388
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(carbamoylamino)propanoate
CID 4012316
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-bromobenzoate
CID 2363460
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7821281
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7891387
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] naphthalene-2-carboxylate
CID 16521508
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3,4,5-trihydroxybenzoate
CID 2424708
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2R)-2-phenoxypropanoate
CID 7833447
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-cyclopentylacetate
CID 23848552
N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-thiophen-3-ylacetamide
CID 7688469
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-hydroxybenzoate
CID 2365675
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] adamantane-1-carboxylate
CID 7514369

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[amino-(4-bromothiophen-2-yl)methylidene]amino]oxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The IUPAC name of 2-[(Z)-[amino-(4-bromothiophen-2-yl)methylidene]amino]oxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide (CID 94592234) is 2-[(Z)-[amino-(4-bromothiophen-2-yl)methylidene]amino]oxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide.
What is the SMILES notation for 2-[(Z)-[amino-(4-bromothiophen-2-yl)methylidene]amino]oxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The canonical SMILES for 2-[(Z)-[amino-(4-bromothiophen-2-yl)methylidene]amino]oxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide is N/C(=N\OCC(=O)N[C@H]1CCCc2ccccc21)c1cc(Br)cs1.
What is the InChIKey of 2-[(Z)-[amino-(4-bromothiophen-2-yl)methylidene]amino]oxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The InChIKey is RLEMIHAPWHHYAZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18BrN3O2S/c18-12-8-15(24-10-12)17(19)21-23-9-16(22)20-14-7-3-5-11-4-1-2-6-13(11)14/h1-2,4,6,8,10,14H,3,5,7,9H2,(H2,19,21)(H,20,22)/t14-/m0/s1.
What are the key properties of 2-[(Z)-[amino-(4-bromothiophen-2-yl)methylidene]amino]oxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
2-[(Z)-[amino-(4-bromothiophen-2-yl)methylidene]amino]oxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide has a molecular weight of 408.32 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[amino-(4-bromothiophen-2-yl)methylidene]amino]oxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide is sourced from PubChem (CID 94592234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).