N-[3-[(3R)-5-amino-6,6-dimethyl-1,1-dioxo-2,3-dihydro-1,4-thiazin-3-yl]-4,5-difluorophenyl]propanamide

C15H19F2N3O3S — CID 89095366

IUPACN-[3-[(3R)-5-amino-6,6-dimethyl-1,1-dioxo-2,3-dihydro-1,4-thiazin-3-yl]-4,5-difluorophenyl]propanamide
SMILESCCC(=O)Nc1cc(F)c(F)c([C@@H]2CS(=O)(=O)C(C)(C)C(N)=N2)c1
InChIInChI=1S/C15H19F2N3O3S/c1-4-12(21)19-8-5-9(13(17)10(16)6-8)11-7-24(22,23)15(2,3)14(18)20-11/h5-6,11H,4,7H2,1-3H3,(H2,18,20)(H,19,21)/t11-/m0/s1
InChIKeyWFHMUGVJDQITOE-NSHDSACASA-N
MW359.40 g/mol
LogP1.92
Rot. Bonds3

About N-[3-[(3R)-5-amino-6,6-dimethyl-1,1-dioxo-2,3-dihydro-1,4-thiazin-3-yl]-4,5-difluorophenyl]propanamide

N-[3-[(3R)-5-amino-6,6-dimethyl-1,1-dioxo-2,3-dihydro-1,4-thiazin-3-yl]-4,5-difluorophenyl]propanamide (PubChem CID 89095366) has the molecular formula C15H19F2N3O3S and a molecular weight of 359.40 g/mol. Its IUPAC name is N-[3-[(3R)-5-amino-6,6-dimethyl-1,1-dioxo-2,3-dihydro-1,4-thiazin-3-yl]-4,5-difluorophenyl]propanamide.

Molecular Properties

Compound NameN-[3-[(3R)-5-amino-6,6-dimethyl-1,1-dioxo-2,3-dihydro-1,4-thiazin-3-yl]-4,5-difluorophenyl]propanamide
PubChem CID89095366
Molecular FormulaC15H19F2N3O3S
Molecular Weight359.40 g/mol
Exact Mass359.11
IUPAC NameN-[3-[(3R)-5-amino-6,6-dimethyl-1,1-dioxo-2,3-dihydro-1,4-thiazin-3-yl]-4,5-difluorophenyl]propanamide
SMILESCCC(=O)Nc1cc(F)c(F)c([C@@H]2CS(=O)(=O)C(C)(C)C(N)=N2)c1
InChIInChI=1S/C15H19F2N3O3S/c1-4-12(21)19-8-5-9(13(17)10(16)6-8)11-7-24(22,23)15(2,3)14(18)20-11/h5-6,11H,4,7H2,1-3H3,(H2,18,20)(H,19,21)/t11-/m0/s1
InChIKeyWFHMUGVJDQITOE-NSHDSACASA-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 ≤ 500359.40
LogP ≤ 51.92
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-6,6-dimethyl-1,1-dioxo-2,3-dihydro-1,4-thiazin-3-yl]-4,5-difluorophenyl]propanamide?
The IUPAC name of 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) is N-[3-[(3R)-5-amino-6,6-dimethyl-1,1-dioxo-2,3-dihydro-1,4-thiazin-3-yl]-4,5-difluorophenyl]propanamide.
What is the SMILES notation for N-[3-[(3R)-5-amino-6,6-dimethyl-1,1-dioxo-2,3-dihydro-1,4-thiazin-3-yl]-4,5-difluorophenyl]propanamide?
The canonical SMILES for N-[3-[(3R)-5-amino-6,6-dimethyl-1,1-dioxo-2,3-dihydro-1,4-thiazin-3-yl]-4,5-difluorophenyl]propanamide is CCC(=O)Nc1cc(F)c(F)c([C@@H]2CS(=O)(=O)C(C)(C)C(N)=N2)c1.
What is the InChIKey of N-[3-[(3R)-5-amino-6,6-dimethyl-1,1-dioxo-2,3-dihydro-1,4-thiazin-3-yl]-4,5-difluorophenyl]propanamide?
The InChIKey is WFHMUGVJDQITOE-NSHDSACASA-N. The full InChI is InChI=1S/C15H19F2N3O3S/c1-4-12(21)19-8-5-9(13(17)10(16)6-8)11-7-24(22,23)15(2,3)14(18)20-11/h5-6,11H,4,7H2,1-3H3,(H2,18,20)(H,19,21)/t11-/m0/s1.
What are the key properties of N-[3-[(3R)-5-amino-6,6-dimethyl-1,1-dioxo-2,3-dihydro-1,4-thiazin-3-yl]-4,5-difluorophenyl]propanamide?
N-[3-[(3R)-5-amino-6,6-dimethyl-1,1-dioxo-2,3-dihydro-1,4-thiazin-3-yl]-4,5-difluorophenyl]propanamide has a molecular weight of 359.40 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-[(3R)-5-amino-6,6-dimethyl-1,1-dioxo-2,3-dihydro-1,4-thiazin-3-yl]-4,5-difluorophenyl]propanamide is sourced from PubChem (CID 89095366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).