N-[3-(5-amino-1-oxo-1λ4-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]formamide

C16H20FN3O2S — CID 130282834

IUPACN-[3-(5-amino-1-oxo-1λ4-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]formamide
SMILESNC1=NC(c2cc(NC=O)ccc2F)CS(=O)C12CCCCC2
InChIInChI=1S/C16H20FN3O2S/c17-13-5-4-11(19-10-21)8-12(13)14-9-23(22)16(15(18)20-14)6-2-1-3-7-16/h4-5,8,10,14H,1-3,6-7,9H2,(H2,18,20)(H,19,21)
InChIKeyWXMHLSRIZGJDSR-UHFFFAOYSA-N
MW337.42 g/mol
LogP2.26
Rot. Bonds3

About N-[3-(5-amino-1-oxo-1λ4-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]formamide

N-[3-(5-amino-1-oxo-1λ4-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]formamide (PubChem CID 130282834) has the molecular formula C16H20FN3O2S and a molecular weight of 337.42 g/mol. Its IUPAC name is N-[3-(5-amino-1-oxo-1λ4-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]formamide.

Molecular Properties

Compound NameN-[3-(5-amino-1-oxo-1λ4-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]formamide
PubChem CID130282834
Molecular FormulaC16H20FN3O2S
Molecular Weight337.42 g/mol
Exact Mass337.13
IUPAC NameN-[3-(5-amino-1-oxo-1λ4-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]formamide
SMILESNC1=NC(c2cc(NC=O)ccc2F)CS(=O)C12CCCCC2
InChIInChI=1S/C16H20FN3O2S/c17-13-5-4-11(19-10-21)8-12(13)14-9-23(22)16(15(18)20-14)6-2-1-3-7-16/h4-5,8,10,14H,1-3,6-7,9H2,(H2,18,20)(H,19,21)
InChIKeyWXMHLSRIZGJDSR-UHFFFAOYSA-N
XLogP2.26
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-amino-1-oxo-1λ4-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]formamide?
The IUPAC name of N-[3-(5-amino-1-oxo-1λ4-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]formamide (CID 130282834) is N-[3-(5-amino-1-oxo-1λ4-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]formamide.
What is the SMILES notation for N-[3-(5-amino-1-oxo-1λ4-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]formamide?
The canonical SMILES for N-[3-(5-amino-1-oxo-1λ4-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]formamide is NC1=NC(c2cc(NC=O)ccc2F)CS(=O)C12CCCCC2.
What is the InChIKey of N-[3-(5-amino-1-oxo-1λ4-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]formamide?
The InChIKey is WXMHLSRIZGJDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O2S/c17-13-5-4-11(19-10-21)8-12(13)14-9-23(22)16(15(18)20-14)6-2-1-3-7-16/h4-5,8,10,14H,1-3,6-7,9H2,(H2,18,20)(H,19,21).
What are the key properties of N-[3-(5-amino-1-oxo-1λ4-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]formamide?
N-[3-(5-amino-1-oxo-1λ4-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]formamide has a molecular weight of 337.42 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-amino-1-oxo-1λ4-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]formamide is sourced from PubChem (CID 130282834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).