N-(1-amino-4,4-difluoro-3-oxo-4-sulfanylbutan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

C12H16F2N2O2S — CID 89354983

IUPACN-(1-amino-4,4-difluoro-3-oxo-4-sulfanylbutan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESNCC(NC(=O)C1CC2C=CC1C2)C(=O)C(F)(F)S
InChIInChI=1S/C12H16F2N2O2S/c13-12(14,19)10(17)9(5-15)16-11(18)8-4-6-1-2-7(8)3-6/h1-2,6-9,19H,3-5,15H2,(H,16,18)
InChIKeyNGHLXYJADQOYCI-UHFFFAOYSA-N
MW290.34 g/mol
LogP0.73
Rot. Bonds5

About N-(1-amino-4,4-difluoro-3-oxo-4-sulfanylbutan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

N-(1-amino-4,4-difluoro-3-oxo-4-sulfanylbutan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 89354983) has the molecular formula C12H16F2N2O2S and a molecular weight of 290.34 g/mol. Its IUPAC name is N-(1-amino-4,4-difluoro-3-oxo-4-sulfanylbutan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound NameN-(1-amino-4,4-difluoro-3-oxo-4-sulfanylbutan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID89354983
Molecular FormulaC12H16F2N2O2S
Molecular Weight290.34 g/mol
Exact Mass290.09
IUPAC NameN-(1-amino-4,4-difluoro-3-oxo-4-sulfanylbutan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESNCC(NC(=O)C1CC2C=CC1C2)C(=O)C(F)(F)S
InChIInChI=1S/C12H16F2N2O2S/c13-12(14,19)10(17)9(5-15)16-11(18)8-4-6-1-2-7(8)3-6/h1-2,6-9,19H,3-5,15H2,(H,16,18)
InChIKeyNGHLXYJADQOYCI-UHFFFAOYSA-N
XLogP0.73
TPSA72.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-(1-amino-4,4-difluoro-3-oxo-4-sulfanylbutan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide with MolForge

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Related Compounds

(1S,2S,4S)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 164627556
4-Amino-3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-1,1-difluoro-2-oxobutane-1-sulfonic acid
CID 89410672
(1R*,2R*,4R*)-N-{2-[(2,2,2-trifluoroacetyl)amino]ethyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 56755538
N-[2-({bicyclo[2.2.1]hept-5-en-2-yl}formamido)ethyl]-2,2,2-trifluoroacetamide
CID 76408551
2-[[(1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]ethylcarbamothioic S-acid
CID 145124389
N-(2,3-diamino-3-oxopropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 179135569

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-4,4-difluoro-3-oxo-4-sulfanylbutan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of N-(1-amino-4,4-difluoro-3-oxo-4-sulfanylbutan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 89354983) is N-(1-amino-4,4-difluoro-3-oxo-4-sulfanylbutan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for N-(1-amino-4,4-difluoro-3-oxo-4-sulfanylbutan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for N-(1-amino-4,4-difluoro-3-oxo-4-sulfanylbutan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide is NCC(NC(=O)C1CC2C=CC1C2)C(=O)C(F)(F)S.
What is the InChIKey of N-(1-amino-4,4-difluoro-3-oxo-4-sulfanylbutan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is NGHLXYJADQOYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O2S/c13-12(14,19)10(17)9(5-15)16-11(18)8-4-6-1-2-7(8)3-6/h1-2,6-9,19H,3-5,15H2,(H,16,18).
What are the key properties of N-(1-amino-4,4-difluoro-3-oxo-4-sulfanylbutan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
N-(1-amino-4,4-difluoro-3-oxo-4-sulfanylbutan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 290.34 g/mol, XLogP of 0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-4,4-difluoro-3-oxo-4-sulfanylbutan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 89354983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).