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

C17H25FN4O3S — CID 89094866

IUPACN-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-2-(dimethylamino)acetamide
SMILESCN(C)CC(=O)Nc1ccc(F)c([C@]2(C)CS(=O)(=O)C(C)(C)C(N)=N2)c1
InChIInChI=1S/C17H25FN4O3S/c1-16(2)15(19)21-17(3,10-26(16,24)25)12-8-11(6-7-13(12)18)20-14(23)9-22(4)5/h6-8H,9-10H2,1-5H3,(H2,19,21)(H,20,23)/t17-/m0/s1
InChIKeyZDBKXIBNMQUSFF-KRWDZBQOSA-N
MW384.48 g/mol
LogP1.11
Rot. Bonds4

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

N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-2-(dimethylamino)acetamide (PubChem CID 89094866) has the molecular formula C17H25FN4O3S and a molecular weight of 384.48 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-(dimethylamino)acetamide.

Molecular Properties

Compound NameN-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-2-(dimethylamino)acetamide
PubChem CID89094866
Molecular FormulaC17H25FN4O3S
Molecular Weight384.48 g/mol
Exact Mass384.16
IUPAC NameN-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-2-(dimethylamino)acetamide
SMILESCN(C)CC(=O)Nc1ccc(F)c([C@]2(C)CS(=O)(=O)C(C)(C)C(N)=N2)c1
InChIInChI=1S/C17H25FN4O3S/c1-16(2)15(19)21-17(3,10-26(16,24)25)12-8-11(6-7-13(12)18)20-14(23)9-22(4)5/h6-8H,9-10H2,1-5H3,(H2,19,21)(H,20,23)/t17-/m0/s1
InChIKeyZDBKXIBNMQUSFF-KRWDZBQOSA-N
XLogP1.11
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(dimethylamino)acetamide?
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-(dimethylamino)acetamide (CID 89094866) is N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-2-(dimethylamino)acetamide.
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-(dimethylamino)acetamide?
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-(dimethylamino)acetamide is CN(C)CC(=O)Nc1ccc(F)c([C@]2(C)CS(=O)(=O)C(C)(C)C(N)=N2)c1.
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-(dimethylamino)acetamide?
The InChIKey is ZDBKXIBNMQUSFF-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H25FN4O3S/c1-16(2)15(19)21-17(3,10-26(16,24)25)12-8-11(6-7-13(12)18)20-14(23)9-22(4)5/h6-8H,9-10H2,1-5H3,(H2,19,21)(H,20,23)/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]-2-(dimethylamino)acetamide?
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-2-(dimethylamino)acetamide has a molecular weight of 384.48 g/mol, XLogP of 1.11, 4 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]-2-(dimethylamino)acetamide is sourced from PubChem (CID 89094866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).