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

C18H21FN4O3S — CID 66562862

IUPACN-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-cyanocyclopropane-1-carboxamide
SMILESCC1(C)C(N)=N[C@](C)(c2cc(NC(=O)C3(C#N)CC3)ccc2F)CS1(=O)=O
InChIInChI=1S/C18H21FN4O3S/c1-16(2)14(21)23-17(3,10-27(16,25)26)12-8-11(4-5-13(12)19)22-15(24)18(9-20)6-7-18/h4-5,8H,6-7,10H2,1-3H3,(H2,21,23)(H,22,24)/t17-/m0/s1
InChIKeyNZQFHOHJTWFFRR-KRWDZBQOSA-N
MW392.46 g/mol
LogP1.85
Rot. Bonds3

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

N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-cyanocyclopropane-1-carboxamide (PubChem CID 66562862) has the molecular formula C18H21FN4O3S and a molecular weight of 392.46 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-fluorophenyl]-1-cyanocyclopropane-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-cyanocyclopropane-1-carboxamide
PubChem CID66562862
Molecular FormulaC18H21FN4O3S
Molecular Weight392.46 g/mol
Exact Mass392.13
IUPAC NameN-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-cyanocyclopropane-1-carboxamide
SMILESCC1(C)C(N)=N[C@](C)(c2cc(NC(=O)C3(C#N)CC3)ccc2F)CS1(=O)=O
InChIInChI=1S/C18H21FN4O3S/c1-16(2)14(21)23-17(3,10-27(16,25)26)12-8-11(4-5-13(12)19)22-15(24)18(9-20)6-7-18/h4-5,8H,6-7,10H2,1-3H3,(H2,21,23)(H,22,24)/t17-/m0/s1
InChIKeyNZQFHOHJTWFFRR-KRWDZBQOSA-N
XLogP1.85
TPSA125.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-cyanocyclopropane-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]-1-cyanocyclopropane-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-cyanocyclopropane-1-carboxamide (CID 66562862) is N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-cyanocyclopropane-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-cyanocyclopropane-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-cyanocyclopropane-1-carboxamide is CC1(C)C(N)=N[C@](C)(c2cc(NC(=O)C3(C#N)CC3)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]-1-cyanocyclopropane-1-carboxamide?
The InChIKey is NZQFHOHJTWFFRR-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21FN4O3S/c1-16(2)14(21)23-17(3,10-27(16,25)26)12-8-11(4-5-13(12)19)22-15(24)18(9-20)6-7-18/h4-5,8H,6-7,10H2,1-3H3,(H2,21,23)(H,22,24)/t17-/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-cyanocyclopropane-1-carboxamide?
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-cyanocyclopropane-1-carboxamide has a molecular weight of 392.46 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 6 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-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 66562862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).