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

C18H24FN3O3S — CID 66562866

IUPACN-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]cyclobutanecarboxamide
SMILESCC1(C)C(N)=N[C@](C)(c2cc(NC(=O)C3CCC3)ccc2F)CS1(=O)=O
InChIInChI=1S/C18H24FN3O3S/c1-17(2)16(20)22-18(3,10-26(17,24)25)13-9-12(7-8-14(13)19)21-15(23)11-5-4-6-11/h7-9,11H,4-6,10H2,1-3H3,(H2,20,22)(H,21,23)/t18-/m0/s1
InChIKeyIJTSJTZGLJYTQI-SFHVURJKSA-N
MW381.47 g/mol
LogP2.34
Rot. Bonds3

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

N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]cyclobutanecarboxamide (PubChem CID 66562866) has the molecular formula C18H24FN3O3S and a molecular weight of 381.47 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]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]cyclobutanecarboxamide
PubChem CID66562866
Molecular FormulaC18H24FN3O3S
Molecular Weight381.47 g/mol
Exact Mass381.15
IUPAC NameN-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]cyclobutanecarboxamide
SMILESCC1(C)C(N)=N[C@](C)(c2cc(NC(=O)C3CCC3)ccc2F)CS1(=O)=O
InChIInChI=1S/C18H24FN3O3S/c1-17(2)16(20)22-18(3,10-26(17,24)25)13-9-12(7-8-14(13)19)21-15(23)11-5-4-6-11/h7-9,11H,4-6,10H2,1-3H3,(H2,20,22)(H,21,23)/t18-/m0/s1
InChIKeyIJTSJTZGLJYTQI-SFHVURJKSA-N
XLogP2.34
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 52.34
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]cyclobutanecarboxamide?
The IUPAC name of N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]cyclobutanecarboxamide (CID 66562866) is N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]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-fluorophenyl]cyclobutanecarboxamide?
The canonical SMILES for N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]cyclobutanecarboxamide is CC1(C)C(N)=N[C@](C)(c2cc(NC(=O)C3CCC3)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]cyclobutanecarboxamide?
The InChIKey is IJTSJTZGLJYTQI-SFHVURJKSA-N. The full InChI is InChI=1S/C18H24FN3O3S/c1-17(2)16(20)22-18(3,10-26(17,24)25)13-9-12(7-8-14(13)19)21-15(23)11-5-4-6-11/h7-9,11H,4-6,10H2,1-3H3,(H2,20,22)(H,21,23)/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-fluorophenyl]cyclobutanecarboxamide?
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]cyclobutanecarboxamide has a molecular weight of 381.47 g/mol, XLogP of 2.34, 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]cyclobutanecarboxamide is sourced from PubChem (CID 66562866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).