[1-(5-anilino-1,3,4-selenadiazol-2-yl)-2-phenylethyl]carbamic acid

C17H16N4O2Se — CID 154034077

IUPAC[1-(5-anilino-1,3,4-selenadiazol-2-yl)-2-phenylethyl]carbamic acid
SMILESO=C(O)NC(Cc1ccccc1)c1nnc(Nc2ccccc2)[se]1
InChIInChI=1S/C17H16N4O2Se/c22-17(23)19-14(11-12-7-3-1-4-8-12)15-20-21-16(24-15)18-13-9-5-2-6-10-13/h1-10,14,19H,11H2,(H,18,21)(H,22,23)
InChIKeyCCADNAPTIHNKMQ-UHFFFAOYSA-N
MW387.30 g/mol
LogP2.83
Rot. Bonds6

About [1-(5-anilino-1,3,4-selenadiazol-2-yl)-2-phenylethyl]carbamic acid

[1-(5-anilino-1,3,4-selenadiazol-2-yl)-2-phenylethyl]carbamic acid (PubChem CID 154034077) has the molecular formula C17H16N4O2Se and a molecular weight of 387.30 g/mol. Its IUPAC name is [1-(5-anilino-1,3,4-selenadiazol-2-yl)-2-phenylethyl]carbamic acid.

Molecular Properties

Compound Name[1-(5-anilino-1,3,4-selenadiazol-2-yl)-2-phenylethyl]carbamic acid
PubChem CID154034077
Molecular FormulaC17H16N4O2Se
Molecular Weight387.30 g/mol
Exact Mass388.04
IUPAC Name[1-(5-anilino-1,3,4-selenadiazol-2-yl)-2-phenylethyl]carbamic acid
SMILESO=C(O)NC(Cc1ccccc1)c1nnc(Nc2ccccc2)[se]1
InChIInChI=1S/C17H16N4O2Se/c22-17(23)19-14(11-12-7-3-1-4-8-12)15-20-21-16(24-15)18-13-9-5-2-6-10-13/h1-10,14,19H,11H2,(H,18,21)(H,22,23)
InChIKeyCCADNAPTIHNKMQ-UHFFFAOYSA-N
XLogP2.83
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.30
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(5-anilino-1,3,4-selenadiazol-2-yl)-2-phenylethyl]carbamic acid?
The IUPAC name of [1-(5-anilino-1,3,4-selenadiazol-2-yl)-2-phenylethyl]carbamic acid (CID 154034077) is [1-(5-anilino-1,3,4-selenadiazol-2-yl)-2-phenylethyl]carbamic acid.
What is the SMILES notation for [1-(5-anilino-1,3,4-selenadiazol-2-yl)-2-phenylethyl]carbamic acid?
The canonical SMILES for [1-(5-anilino-1,3,4-selenadiazol-2-yl)-2-phenylethyl]carbamic acid is O=C(O)NC(Cc1ccccc1)c1nnc(Nc2ccccc2)[se]1.
What is the InChIKey of [1-(5-anilino-1,3,4-selenadiazol-2-yl)-2-phenylethyl]carbamic acid?
The InChIKey is CCADNAPTIHNKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2Se/c22-17(23)19-14(11-12-7-3-1-4-8-12)15-20-21-16(24-15)18-13-9-5-2-6-10-13/h1-10,14,19H,11H2,(H,18,21)(H,22,23).
What are the key properties of [1-(5-anilino-1,3,4-selenadiazol-2-yl)-2-phenylethyl]carbamic acid?
[1-(5-anilino-1,3,4-selenadiazol-2-yl)-2-phenylethyl]carbamic acid has a molecular weight of 387.30 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-anilino-1,3,4-selenadiazol-2-yl)-2-phenylethyl]carbamic acid is sourced from PubChem (CID 154034077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).