N-(2-amino-5-thiophen-2-ylphenyl)-2-oxaspiro[3.3]heptane-6-carboxamide

C17H18N2O2S — CID 89183122

IUPACN-(2-amino-5-thiophen-2-ylphenyl)-2-oxaspiro[3.3]heptane-6-carboxamide
SMILESNc1ccc(-c2cccs2)cc1NC(=O)C1CC2(COC2)C1
InChIInChI=1S/C17H18N2O2S/c18-13-4-3-11(15-2-1-5-22-15)6-14(13)19-16(20)12-7-17(8-12)9-21-10-17/h1-6,12H,7-10,18H2,(H,19,20)
InChIKeySACRYEDSOFWFPL-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.36
Rot. Bonds3

About N-(2-amino-5-thiophen-2-ylphenyl)-2-oxaspiro[3.3]heptane-6-carboxamide

N-(2-amino-5-thiophen-2-ylphenyl)-2-oxaspiro[3.3]heptane-6-carboxamide (PubChem CID 89183122) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-2-oxaspiro[3.3]heptane-6-carboxamide.

Molecular Properties

Compound NameN-(2-amino-5-thiophen-2-ylphenyl)-2-oxaspiro[3.3]heptane-6-carboxamide
PubChem CID89183122
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC NameN-(2-amino-5-thiophen-2-ylphenyl)-2-oxaspiro[3.3]heptane-6-carboxamide
SMILESNc1ccc(-c2cccs2)cc1NC(=O)C1CC2(COC2)C1
InChIInChI=1S/C17H18N2O2S/c18-13-4-3-11(15-2-1-5-22-15)6-14(13)19-16(20)12-7-17(8-12)9-21-10-17/h1-6,12H,7-10,18H2,(H,19,20)
InChIKeySACRYEDSOFWFPL-UHFFFAOYSA-N
XLogP3.36
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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N-(2-amino-5-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]octa-1,3,6-triene-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-2-oxaspiro[3.3]heptane-6-carboxamide?
The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-2-oxaspiro[3.3]heptane-6-carboxamide (CID 89183122) is N-(2-amino-5-thiophen-2-ylphenyl)-2-oxaspiro[3.3]heptane-6-carboxamide.
What is the SMILES notation for N-(2-amino-5-thiophen-2-ylphenyl)-2-oxaspiro[3.3]heptane-6-carboxamide?
The canonical SMILES for N-(2-amino-5-thiophen-2-ylphenyl)-2-oxaspiro[3.3]heptane-6-carboxamide is Nc1ccc(-c2cccs2)cc1NC(=O)C1CC2(COC2)C1.
What is the InChIKey of N-(2-amino-5-thiophen-2-ylphenyl)-2-oxaspiro[3.3]heptane-6-carboxamide?
The InChIKey is SACRYEDSOFWFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c18-13-4-3-11(15-2-1-5-22-15)6-14(13)19-16(20)12-7-17(8-12)9-21-10-17/h1-6,12H,7-10,18H2,(H,19,20).
What are the key properties of N-(2-amino-5-thiophen-2-ylphenyl)-2-oxaspiro[3.3]heptane-6-carboxamide?
N-(2-amino-5-thiophen-2-ylphenyl)-2-oxaspiro[3.3]heptane-6-carboxamide has a molecular weight of 314.41 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-thiophen-2-ylphenyl)-2-oxaspiro[3.3]heptane-6-carboxamide is sourced from PubChem (CID 89183122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).