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

C18H22F3N3O3S — CID 66562959

IUPACN-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-2,2-difluorocyclobutane-1-carboxamide
SMILESCC1(C)C(N)=N[C@](C)(c2cc(NC(=O)C3CCC3(F)F)ccc2F)CS1(=O)=O
InChIInChI=1S/C18H22F3N3O3S/c1-16(2)15(22)24-17(3,9-28(16,26)27)12-8-10(4-5-13(12)19)23-14(25)11-6-7-18(11,20)21/h4-5,8,11H,6-7,9H2,1-3H3,(H2,22,24)(H,23,25)/t11?,17-/m0/s1
InChIKeyDEQBGKOLUVGSOL-KLLZUTDZSA-N
MW417.45 g/mol
LogP2.59
Rot. Bonds3

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

N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-2,2-difluorocyclobutane-1-carboxamide (PubChem CID 66562959) has the molecular formula C18H22F3N3O3S and a molecular weight of 417.45 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]-2,2-difluorocyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-2,2-difluorocyclobutane-1-carboxamide
PubChem CID66562959
Molecular FormulaC18H22F3N3O3S
Molecular Weight417.45 g/mol
Exact Mass417.13
IUPAC NameN-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-2,2-difluorocyclobutane-1-carboxamide
SMILESCC1(C)C(N)=N[C@](C)(c2cc(NC(=O)C3CCC3(F)F)ccc2F)CS1(=O)=O
InChIInChI=1S/C18H22F3N3O3S/c1-16(2)15(22)24-17(3,9-28(16,26)27)12-8-10(4-5-13(12)19)23-14(25)11-6-7-18(11,20)21/h4-5,8,11H,6-7,9H2,1-3H3,(H2,22,24)(H,23,25)/t11?,17-/m0/s1
InChIKeyDEQBGKOLUVGSOL-KLLZUTDZSA-N
XLogP2.59
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 52.59
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-fluorophenyl]-2,2-difluorocyclobutane-1-carboxamide 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-fluorophenyl]-2,2-difluorocyclobutane-1-carboxamide?
The IUPAC name of N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-2,2-difluorocyclobutane-1-carboxamide (CID 66562959) is N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-2,2-difluorocyclobutane-1-carboxamide.
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]-2,2-difluorocyclobutane-1-carboxamide?
The canonical SMILES for N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-2,2-difluorocyclobutane-1-carboxamide is CC1(C)C(N)=N[C@](C)(c2cc(NC(=O)C3CCC3(F)F)ccc2F)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-fluorophenyl]-2,2-difluorocyclobutane-1-carboxamide?
The InChIKey is DEQBGKOLUVGSOL-KLLZUTDZSA-N. The full InChI is InChI=1S/C18H22F3N3O3S/c1-16(2)15(22)24-17(3,9-28(16,26)27)12-8-10(4-5-13(12)19)23-14(25)11-6-7-18(11,20)21/h4-5,8,11H,6-7,9H2,1-3H3,(H2,22,24)(H,23,25)/t11?,17-/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]-2,2-difluorocyclobutane-1-carboxamide?
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-2,2-difluorocyclobutane-1-carboxamide has a molecular weight of 417.45 g/mol, XLogP of 2.59, 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]-2,2-difluorocyclobutane-1-carboxamide is sourced from PubChem (CID 66562959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).