N-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-2-methoxyacetamide

C19H27FN4O4S — CID 85472574

IUPACN-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1ccc(F)c([C@]2(C)CS(=O)(=O)C3(CCN(C)CC3)C(N)=N2)c1
InChIInChI=1S/C19H27FN4O4S/c1-18(14-10-13(4-5-15(14)20)22-16(25)11-28-3)12-29(26,27)19(17(21)23-18)6-8-24(2)9-7-19/h4-5,10H,6-9,11-12H2,1-3H3,(H2,21,23)(H,22,25)/t18-/m0/s1
InChIKeyIDFIYCKMSQTBPM-SFHVURJKSA-N
MW426.51 g/mol
LogP0.88
Rot. Bonds4

About N-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-2-methoxyacetamide

N-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-2-methoxyacetamide (PubChem CID 85472574) has the molecular formula C19H27FN4O4S and a molecular weight of 426.51 g/mol. Its IUPAC name is N-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-2-methoxyacetamide
PubChem CID85472574
Molecular FormulaC19H27FN4O4S
Molecular Weight426.51 g/mol
Exact Mass426.17
IUPAC NameN-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1ccc(F)c([C@]2(C)CS(=O)(=O)C3(CCN(C)CC3)C(N)=N2)c1
InChIInChI=1S/C19H27FN4O4S/c1-18(14-10-13(4-5-15(14)20)22-16(25)11-28-3)12-29(26,27)19(17(21)23-18)6-8-24(2)9-7-19/h4-5,10H,6-9,11-12H2,1-3H3,(H2,21,23)(H,22,25)/t18-/m0/s1
InChIKeyIDFIYCKMSQTBPM-SFHVURJKSA-N
XLogP0.88
TPSA114.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-2-methoxyacetamide?
The IUPAC name of N-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-2-methoxyacetamide (CID 85472574) is N-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-2-methoxyacetamide.
What is the SMILES notation for N-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-2-methoxyacetamide?
The canonical SMILES for N-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-2-methoxyacetamide is COCC(=O)Nc1ccc(F)c([C@]2(C)CS(=O)(=O)C3(CCN(C)CC3)C(N)=N2)c1.
What is the InChIKey of N-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-2-methoxyacetamide?
The InChIKey is IDFIYCKMSQTBPM-SFHVURJKSA-N. The full InChI is InChI=1S/C19H27FN4O4S/c1-18(14-10-13(4-5-15(14)20)22-16(25)11-28-3)12-29(26,27)19(17(21)23-18)6-8-24(2)9-7-19/h4-5,10H,6-9,11-12H2,1-3H3,(H2,21,23)(H,22,25)/t18-/m0/s1.
What are the key properties of N-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-2-methoxyacetamide?
N-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-2-methoxyacetamide has a molecular weight of 426.51 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-2-methoxyacetamide is sourced from PubChem (CID 85472574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).