N-[3-(5-amino-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]formamide

C16H20FN3O3S — CID 130283816

IUPACN-[3-(5-amino-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]formamide
SMILESNC1=NC(c2cc(NC=O)ccc2F)CS(=O)(=O)C12CCCCC2
InChIInChI=1S/C16H20FN3O3S/c17-13-5-4-11(19-10-21)8-12(13)14-9-24(22,23)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)
InChIKeyULJCTBJEXQVTAF-UHFFFAOYSA-N
MW353.42 g/mol
LogP1.92
Rot. Bonds3

About N-[3-(5-amino-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]formamide

N-[3-(5-amino-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]formamide (PubChem CID 130283816) has the molecular formula C16H20FN3O3S and a molecular weight of 353.42 g/mol. Its IUPAC name is N-[3-(5-amino-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]formamide.

Molecular Properties

Compound NameN-[3-(5-amino-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]formamide
PubChem CID130283816
Molecular FormulaC16H20FN3O3S
Molecular Weight353.42 g/mol
Exact Mass353.12
IUPAC NameN-[3-(5-amino-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]formamide
SMILESNC1=NC(c2cc(NC=O)ccc2F)CS(=O)(=O)C12CCCCC2
InChIInChI=1S/C16H20FN3O3S/c17-13-5-4-11(19-10-21)8-12(13)14-9-24(22,23)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)
InChIKeyULJCTBJEXQVTAF-UHFFFAOYSA-N
XLogP1.92
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-2,2-difluoropropanamide
CID 66562863
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-2,2-difluoroacetamide
CID 66562958
N-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1lambda6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-2,2-difluoroacetamide
CID 85472573
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]propanamide
CID 89094874
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]propanamide
CID 89094948
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-3,3,3-trifluoropropanamide
CID 89095159
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 117870548
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]acetamide
CID 66562865
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]acetamide
CID 66563059
1-(1,1-Dioxothian-4-yl)-3-(4-fluoro-3-methylphenyl)urea
CID 99701880
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-2-(dimethylamino)acetamide
CID 89094866
N-[3-[(3R)-5-amino-6,6-dimethyl-1,1-dioxo-2,3-dihydro-1,4-thiazin-3-yl]-4,5-difluorophenyl]propanamide
CID 89095366

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-amino-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]formamide?
The IUPAC name of N-[3-(5-amino-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]formamide (CID 130283816) is N-[3-(5-amino-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]formamide.
What is the SMILES notation for N-[3-(5-amino-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]formamide?
The canonical SMILES for N-[3-(5-amino-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]formamide is NC1=NC(c2cc(NC=O)ccc2F)CS(=O)(=O)C12CCCCC2.
What is the InChIKey of N-[3-(5-amino-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]formamide?
The InChIKey is ULJCTBJEXQVTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O3S/c17-13-5-4-11(19-10-21)8-12(13)14-9-24(22,23)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-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]formamide?
N-[3-(5-amino-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]formamide has a molecular weight of 353.42 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-amino-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]formamide is sourced from PubChem (CID 130283816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).