5-methyl-2-[12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]-1,3-thiazole

C19H18F3N5O2S2 — CID 56679402

IUPAC5-methyl-2-[12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]-1,3-thiazole
SMILESCc1cnc(C2CC3Cc4[nH]ncc4C(C2)N3S(=O)(=O)c2ccc(C(F)(F)F)nc2)s1
InChIInChI=1S/C19H18F3N5O2S2/c1-10-7-24-18(30-10)11-4-12-6-15-14(9-25-26-15)16(5-11)27(12)31(28,29)13-2-3-17(23-8-13)19(20,21)22/h2-3,7-9,11-12,16H,4-6H2,1H3,(H,25,26)
InChIKeyLFEROJSQMPEGCL-UHFFFAOYSA-N
MW469.51 g/mol
LogP3.82
Rot. Bonds3

About 5-methyl-2-[12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]-1,3-thiazole

5-methyl-2-[12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]-1,3-thiazole (PubChem CID 56679402) has the molecular formula C19H18F3N5O2S2 and a molecular weight of 469.51 g/mol. Its IUPAC name is 5-methyl-2-[12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]-1,3-thiazole.

Molecular Properties

Compound Name5-methyl-2-[12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]-1,3-thiazole
PubChem CID56679402
Molecular FormulaC19H18F3N5O2S2
Molecular Weight469.51 g/mol
Exact Mass469.09
IUPAC Name5-methyl-2-[12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]-1,3-thiazole
SMILESCc1cnc(C2CC3Cc4[nH]ncc4C(C2)N3S(=O)(=O)c2ccc(C(F)(F)F)nc2)s1
InChIInChI=1S/C19H18F3N5O2S2/c1-10-7-24-18(30-10)11-4-12-6-15-14(9-25-26-15)16(5-11)27(12)31(28,29)13-2-3-17(23-8-13)19(20,21)22/h2-3,7-9,11-12,16H,4-6H2,1H3,(H,25,26)
InChIKeyLFEROJSQMPEGCL-UHFFFAOYSA-N
XLogP3.82
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-methyl-2-[12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]-1,3-thiazole?
The IUPAC name of 5-methyl-2-[12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]-1,3-thiazole (CID 56679402) is 5-methyl-2-[12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]-1,3-thiazole.
What is the SMILES notation for 5-methyl-2-[12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]-1,3-thiazole?
The canonical SMILES for 5-methyl-2-[12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]-1,3-thiazole is Cc1cnc(C2CC3Cc4[nH]ncc4C(C2)N3S(=O)(=O)c2ccc(C(F)(F)F)nc2)s1.
What is the InChIKey of 5-methyl-2-[12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]-1,3-thiazole?
The InChIKey is LFEROJSQMPEGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O2S2/c1-10-7-24-18(30-10)11-4-12-6-15-14(9-25-26-15)16(5-11)27(12)31(28,29)13-2-3-17(23-8-13)19(20,21)22/h2-3,7-9,11-12,16H,4-6H2,1H3,(H,25,26).
What are the key properties of 5-methyl-2-[12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]-1,3-thiazole?
5-methyl-2-[12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]-1,3-thiazole has a molecular weight of 469.51 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]-1,3-thiazole is sourced from PubChem (CID 56679402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).