2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-5-(trifluoromethyl)phenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone

C20H17F6N3OS — CID 58057463

IUPAC2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-5-(trifluoromethyl)phenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESCC1(c2cc(CC(=O)c3ccc(C(F)(F)F)cn3)cc(C(F)(F)F)c2)CCSC(N)=N1
InChIInChI=1S/C20H17F6N3OS/c1-18(4-5-31-17(27)29-18)13-6-11(7-14(9-13)20(24,25)26)8-16(30)15-3-2-12(10-28-15)19(21,22)23/h2-3,6-7,9-10H,4-5,8H2,1H3,(H2,27,29)
InChIKeyBXNRWWNRCIFPCJ-UHFFFAOYSA-N
MW461.43 g/mol
LogP5.21
Rot. Bonds4

About 2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-5-(trifluoromethyl)phenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone

2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-5-(trifluoromethyl)phenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone (PubChem CID 58057463) has the molecular formula C20H17F6N3OS and a molecular weight of 461.43 g/mol. Its IUPAC name is 2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-5-(trifluoromethyl)phenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-5-(trifluoromethyl)phenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone
PubChem CID58057463
Molecular FormulaC20H17F6N3OS
Molecular Weight461.43 g/mol
Exact Mass461.10
IUPAC Name2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-5-(trifluoromethyl)phenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESCC1(c2cc(CC(=O)c3ccc(C(F)(F)F)cn3)cc(C(F)(F)F)c2)CCSC(N)=N1
InChIInChI=1S/C20H17F6N3OS/c1-18(4-5-31-17(27)29-18)13-6-11(7-14(9-13)20(24,25)26)8-16(30)15-3-2-12(10-28-15)19(21,22)23/h2-3,6-7,9-10H,4-5,8H2,1H3,(H2,27,29)
InChIKeyBXNRWWNRCIFPCJ-UHFFFAOYSA-N
XLogP5.21
TPSA68.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.43
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-5-(trifluoromethyl)phenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone?
The IUPAC name of 2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-5-(trifluoromethyl)phenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone (CID 58057463) is 2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-5-(trifluoromethyl)phenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone.
What is the SMILES notation for 2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-5-(trifluoromethyl)phenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone?
The canonical SMILES for 2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-5-(trifluoromethyl)phenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone is CC1(c2cc(CC(=O)c3ccc(C(F)(F)F)cn3)cc(C(F)(F)F)c2)CCSC(N)=N1.
What is the InChIKey of 2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-5-(trifluoromethyl)phenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone?
The InChIKey is BXNRWWNRCIFPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F6N3OS/c1-18(4-5-31-17(27)29-18)13-6-11(7-14(9-13)20(24,25)26)8-16(30)15-3-2-12(10-28-15)19(21,22)23/h2-3,6-7,9-10H,4-5,8H2,1H3,(H2,27,29).
What are the key properties of 2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-5-(trifluoromethyl)phenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone?
2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-5-(trifluoromethyl)phenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone has a molecular weight of 461.43 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-5-(trifluoromethyl)phenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 58057463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).