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

C18H23F2N3O3S — CID 89094965

IUPACN-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]cyclobutanecarboxamide
SMILESCC1(C)C(N)=N[C@](C)(c2cc(NC(=O)C3CCC3)cc(F)c2F)CS1(=O)=O
InChIInChI=1S/C18H23F2N3O3S/c1-17(2)16(21)23-18(3,9-27(17,25)26)12-7-11(8-13(19)14(12)20)22-15(24)10-5-4-6-10/h7-8,10H,4-6,9H2,1-3H3,(H2,21,23)(H,22,24)/t18-/m0/s1
InChIKeyYTCKFTQCOKLTKM-SFHVURJKSA-N
MW399.46 g/mol
LogP2.48
Rot. Bonds3

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

N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]cyclobutanecarboxamide (PubChem CID 89094965) has the molecular formula C18H23F2N3O3S and a molecular weight of 399.46 g/mol. Its IUPAC name is N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]cyclobutanecarboxamide
PubChem CID89094965
Molecular FormulaC18H23F2N3O3S
Molecular Weight399.46 g/mol
Exact Mass399.14
IUPAC NameN-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]cyclobutanecarboxamide
SMILESCC1(C)C(N)=N[C@](C)(c2cc(NC(=O)C3CCC3)cc(F)c2F)CS1(=O)=O
InChIInChI=1S/C18H23F2N3O3S/c1-17(2)16(21)23-18(3,9-27(17,25)26)12-7-11(8-13(19)14(12)20)22-15(24)10-5-4-6-10/h7-8,10H,4-6,9H2,1-3H3,(H2,21,23)(H,22,24)/t18-/m0/s1
InChIKeyYTCKFTQCOKLTKM-SFHVURJKSA-N
XLogP2.48
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]cyclobutanecarboxamide with MolForge

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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]-4,5-difluorophenyl]cyclobutanecarboxamide?
The IUPAC name of N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]cyclobutanecarboxamide (CID 89094965) is N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]cyclobutanecarboxamide?
The canonical SMILES for N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]cyclobutanecarboxamide is CC1(C)C(N)=N[C@](C)(c2cc(NC(=O)C3CCC3)cc(F)c2F)CS1(=O)=O.
What is the InChIKey of N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]cyclobutanecarboxamide?
The InChIKey is YTCKFTQCOKLTKM-SFHVURJKSA-N. The full InChI is InChI=1S/C18H23F2N3O3S/c1-17(2)16(21)23-18(3,9-27(17,25)26)12-7-11(8-13(19)14(12)20)22-15(24)10-5-4-6-10/h7-8,10H,4-6,9H2,1-3H3,(H2,21,23)(H,22,24)/t18-/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]-4,5-difluorophenyl]cyclobutanecarboxamide?
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]cyclobutanecarboxamide has a molecular weight of 399.46 g/mol, XLogP of 2.48, 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]-4,5-difluorophenyl]cyclobutanecarboxamide is sourced from PubChem (CID 89094965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).