N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]propanamide

C16H22FN3O3S — CID 89094874

IUPACN-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]propanamide
SMILESCCC(=O)Nc1ccc(F)c([C@]2(C)CS(=O)(=O)C(C)(C)C(N)=N2)c1
InChIInChI=1S/C16H22FN3O3S/c1-5-13(21)19-10-6-7-12(17)11(8-10)16(4)9-24(22,23)15(2,3)14(18)20-16/h6-8H,5,9H2,1-4H3,(H2,18,20)(H,19,21)/t16-/m0/s1
InChIKeySHJHFQYWYVJZEA-INIZCTEOSA-N
MW355.44 g/mol
LogP1.95
Rot. Bonds3

About N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]propanamide

N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]propanamide (PubChem CID 89094874) has the molecular formula C16H22FN3O3S and a molecular weight of 355.44 g/mol. Its IUPAC name is N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]propanamide.

Molecular Properties

Compound NameN-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]propanamide
PubChem CID89094874
Molecular FormulaC16H22FN3O3S
Molecular Weight355.44 g/mol
Exact Mass355.14
IUPAC NameN-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]propanamide
SMILESCCC(=O)Nc1ccc(F)c([C@]2(C)CS(=O)(=O)C(C)(C)C(N)=N2)c1
InChIInChI=1S/C16H22FN3O3S/c1-5-13(21)19-10-6-7-12(17)11(8-10)16(4)9-24(22,23)15(2,3)14(18)20-16/h6-8H,5,9H2,1-4H3,(H2,18,20)(H,19,21)/t16-/m0/s1
InChIKeySHJHFQYWYVJZEA-INIZCTEOSA-N
XLogP1.95
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]propanamide?
The IUPAC name of N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]propanamide (CID 89094874) is N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]propanamide.
What is the SMILES notation for N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]propanamide?
The canonical SMILES for N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]propanamide is CCC(=O)Nc1ccc(F)c([C@]2(C)CS(=O)(=O)C(C)(C)C(N)=N2)c1.
What is the InChIKey of N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]propanamide?
The InChIKey is SHJHFQYWYVJZEA-INIZCTEOSA-N. The full InChI is InChI=1S/C16H22FN3O3S/c1-5-13(21)19-10-6-7-12(17)11(8-10)16(4)9-24(22,23)15(2,3)14(18)20-16/h6-8H,5,9H2,1-4H3,(H2,18,20)(H,19,21)/t16-/m0/s1.
What are the key properties of N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]propanamide?
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]propanamide has a molecular weight of 355.44 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]propanamide is sourced from PubChem (CID 89094874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).