5-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-(pyridin-2-ylmethyl)-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;tris(2,2,2-trifluoroacetic acid)

C26H24F9N5O9S2 — CID 155847124

IUPAC5-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-(pyridin-2-ylmethyl)-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;tris(2,2,2-trifluoroacetic acid)
SMILESCc1ncsc1CN1CC2Oc3ncccc3S(=O)(=O)N(Cc3ccccn3)C2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21N5O3S2.3C2HF3O2/c1-14-18(29-13-23-14)12-24-10-16-17(11-24)28-20-19(6-4-8-22-20)30(26,27)25(16)9-15-5-2-3-7-21-15;3*3-2(4,5)1(6)7/h2-8,13,16-17H,9-12H2,1H3;3*(H,6,7)
InChIKeyXGCJOCICLLIUML-UHFFFAOYSA-N
MW785.62 g/mol
LogP3.98
Rot. Bonds4

About 5-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-(pyridin-2-ylmethyl)-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;tris(2,2,2-trifluoroacetic acid)

5-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-(pyridin-2-ylmethyl)-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155847124) has the molecular formula C26H24F9N5O9S2 and a molecular weight of 785.62 g/mol. Its IUPAC name is 5-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-(pyridin-2-ylmethyl)-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-(pyridin-2-ylmethyl)-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;tris(2,2,2-trifluoroacetic acid)
PubChem CID155847124
Molecular FormulaC26H24F9N5O9S2
Molecular Weight785.62 g/mol
Exact Mass785.09
IUPAC Name5-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-(pyridin-2-ylmethyl)-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;tris(2,2,2-trifluoroacetic acid)
SMILESCc1ncsc1CN1CC2Oc3ncccc3S(=O)(=O)N(Cc3ccccn3)C2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21N5O3S2.3C2HF3O2/c1-14-18(29-13-23-14)12-24-10-16-17(11-24)28-20-19(6-4-8-22-20)30(26,27)25(16)9-15-5-2-3-7-21-15;3*3-2(4,5)1(6)7/h2-8,13,16-17H,9-12H2,1H3;3*(H,6,7)
InChIKeyXGCJOCICLLIUML-UHFFFAOYSA-N
XLogP3.98
TPSA200.42 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.62
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-(pyridin-2-ylmethyl)-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-(pyridin-2-ylmethyl)-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;tris(2,2,2-trifluoroacetic acid) (CID 155847124) is 5-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-(pyridin-2-ylmethyl)-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 5-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-(pyridin-2-ylmethyl)-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-(pyridin-2-ylmethyl)-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;tris(2,2,2-trifluoroacetic acid) is Cc1ncsc1CN1CC2Oc3ncccc3S(=O)(=O)N(Cc3ccccn3)C2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-(pyridin-2-ylmethyl)-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is XGCJOCICLLIUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S2.3C2HF3O2/c1-14-18(29-13-23-14)12-24-10-16-17(11-24)28-20-19(6-4-8-22-20)30(26,27)25(16)9-15-5-2-3-7-21-15;3*3-2(4,5)1(6)7/h2-8,13,16-17H,9-12H2,1H3;3*(H,6,7).
What are the key properties of 5-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-(pyridin-2-ylmethyl)-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;tris(2,2,2-trifluoroacetic acid)?
5-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-(pyridin-2-ylmethyl)-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 785.62 g/mol, XLogP of 3.98, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-(pyridin-2-ylmethyl)-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155847124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).