3-(5-amino-2-fluorophenyl)-1-oxo-6-[4-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-1,4-thiazin-5-amine

C16H14F4N4OS — CID 126633995

IUPAC3-(5-amino-2-fluorophenyl)-1-oxo-6-[4-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-1,4-thiazin-5-amine
SMILESNC1=NC(c2cc(N)ccc2F)CS(=O)C1c1cc(C(F)(F)F)ccn1
InChIInChI=1S/C16H14F4N4OS/c17-11-2-1-9(21)6-10(11)13-7-26(25)14(15(22)24-13)12-5-8(3-4-23-12)16(18,19)20/h1-6,13-14H,7,21H2,(H2,22,24)
InChIKeyIXFBPWFIBMJGTN-UHFFFAOYSA-N
MW386.37 g/mol
LogP2.72
Rot. Bonds2

About 3-(5-amino-2-fluorophenyl)-1-oxo-6-[4-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-1,4-thiazin-5-amine

3-(5-amino-2-fluorophenyl)-1-oxo-6-[4-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-1,4-thiazin-5-amine (PubChem CID 126633995) has the molecular formula C16H14F4N4OS and a molecular weight of 386.37 g/mol. Its IUPAC name is 3-(5-amino-2-fluorophenyl)-1-oxo-6-[4-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name3-(5-amino-2-fluorophenyl)-1-oxo-6-[4-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-1,4-thiazin-5-amine
PubChem CID126633995
Molecular FormulaC16H14F4N4OS
Molecular Weight386.37 g/mol
Exact Mass386.08
IUPAC Name3-(5-amino-2-fluorophenyl)-1-oxo-6-[4-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-1,4-thiazin-5-amine
SMILESNC1=NC(c2cc(N)ccc2F)CS(=O)C1c1cc(C(F)(F)F)ccn1
InChIInChI=1S/C16H14F4N4OS/c17-11-2-1-9(21)6-10(11)13-7-26(25)14(15(22)24-13)12-5-8(3-4-23-12)16(18,19)20/h1-6,13-14H,7,21H2,(H2,22,24)
InChIKeyIXFBPWFIBMJGTN-UHFFFAOYSA-N
XLogP2.72
TPSA94.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-2-fluorophenyl)-1-oxo-6-[4-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-1,4-thiazin-5-amine?
The IUPAC name of 3-(5-amino-2-fluorophenyl)-1-oxo-6-[4-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-1,4-thiazin-5-amine (CID 126633995) is 3-(5-amino-2-fluorophenyl)-1-oxo-6-[4-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-1,4-thiazin-5-amine.
What is the SMILES notation for 3-(5-amino-2-fluorophenyl)-1-oxo-6-[4-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-1,4-thiazin-5-amine?
The canonical SMILES for 3-(5-amino-2-fluorophenyl)-1-oxo-6-[4-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-1,4-thiazin-5-amine is NC1=NC(c2cc(N)ccc2F)CS(=O)C1c1cc(C(F)(F)F)ccn1.
What is the InChIKey of 3-(5-amino-2-fluorophenyl)-1-oxo-6-[4-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-1,4-thiazin-5-amine?
The InChIKey is IXFBPWFIBMJGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F4N4OS/c17-11-2-1-9(21)6-10(11)13-7-26(25)14(15(22)24-13)12-5-8(3-4-23-12)16(18,19)20/h1-6,13-14H,7,21H2,(H2,22,24).
What are the key properties of 3-(5-amino-2-fluorophenyl)-1-oxo-6-[4-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-1,4-thiazin-5-amine?
3-(5-amino-2-fluorophenyl)-1-oxo-6-[4-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-1,4-thiazin-5-amine has a molecular weight of 386.37 g/mol, XLogP of 2.72, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-2-fluorophenyl)-1-oxo-6-[4-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 126633995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).