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

C18H24FN3O3S — CID 89094882

IUPACN-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-methylcyclopropane-1-carboxamide
SMILESCC1(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)C(C)(C)C(N)=N3)c2)CC1
InChIInChI=1S/C18H24FN3O3S/c1-16(2)14(20)22-18(4,10-26(16,24)25)12-9-11(5-6-13(12)19)21-15(23)17(3)7-8-17/h5-6,9H,7-8,10H2,1-4H3,(H2,20,22)(H,21,23)/t18-/m0/s1
InChIKeyJSHPIUJXGLKASD-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]-1-methylcyclopropane-1-carboxamide

N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-methylcyclopropane-1-carboxamide (PubChem CID 89094882) 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]-1-methylcyclopropane-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]-1-methylcyclopropane-1-carboxamide
PubChem CID89094882
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]-1-methylcyclopropane-1-carboxamide
SMILESCC1(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)C(C)(C)C(N)=N3)c2)CC1
InChIInChI=1S/C18H24FN3O3S/c1-16(2)14(20)22-18(4,10-26(16,24)25)12-9-11(5-6-13(12)19)21-15(23)17(3)7-8-17/h5-6,9H,7-8,10H2,1-4H3,(H2,20,22)(H,21,23)/t18-/m0/s1
InChIKeyJSHPIUJXGLKASD-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]-1-methylcyclopropane-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]-1-methylcyclopropane-1-carboxamide (CID 89094882) is N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-methylcyclopropane-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]-1-methylcyclopropane-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]-1-methylcyclopropane-1-carboxamide is CC1(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)C(C)(C)C(N)=N3)c2)CC1.
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]-1-methylcyclopropane-1-carboxamide?
The InChIKey is JSHPIUJXGLKASD-SFHVURJKSA-N. The full InChI is InChI=1S/C18H24FN3O3S/c1-16(2)14(20)22-18(4,10-26(16,24)25)12-9-11(5-6-13(12)19)21-15(23)17(3)7-8-17/h5-6,9H,7-8,10H2,1-4H3,(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]-1-methylcyclopropane-1-carboxamide?
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-methylcyclopropane-1-carboxamide 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]-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 89094882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).