2-[(12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

C19H15F3N4OS2 — CID 22552358

IUPAC2-[(12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCCc1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)c2cc3sccc3n12
InChIInChI=1S/C19H15F3N4OS2/c1-2-16-24-25-18(14-9-15-13(26(14)16)6-7-28-15)29-10-17(27)23-12-5-3-4-11(8-12)19(20,21)22/h3-9H,2,10H2,1H3,(H,23,27)
InChIKeySNRNQGLWQCGQLB-UHFFFAOYSA-N
MW436.48 g/mol
LogP5.26
Rot. Bonds5

About 2-[(12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[(12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 22552358) has the molecular formula C19H15F3N4OS2 and a molecular weight of 436.48 g/mol. Its IUPAC name is 2-[(12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID22552358
Molecular FormulaC19H15F3N4OS2
Molecular Weight436.48 g/mol
Exact Mass436.06
IUPAC Name2-[(12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCCc1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)c2cc3sccc3n12
InChIInChI=1S/C19H15F3N4OS2/c1-2-16-24-25-18(14-9-15-13(26(14)16)6-7-28-15)29-10-17(27)23-12-5-3-4-11(8-12)19(20,21)22/h3-9H,2,10H2,1H3,(H,23,27)
InChIKeySNRNQGLWQCGQLB-UHFFFAOYSA-N
XLogP5.26
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.48
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide with MolForge

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Related Compounds

N-(4-ethylphenyl)-2-[(12-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide
CID 22552276
2-(2-thiophen-2-ylpyrazolo[1,5-a]pyrazin-4-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 53334231
2-[(1-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4530212
N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
CID 40833739
2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2982579
2-[4-ethyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3164702
4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[3-(trifluoromethyl)phenyl]butanamide
CID 20904546
2-[(5-phenyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 126103323
2-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 19724403
2-[[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1206556
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 7876426
2-[4-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2229393

Frequently Asked Questions

What is the IUPAC name of 2-[(12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 22552358) is 2-[(12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is CCc1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)c2cc3sccc3n12.
What is the InChIKey of 2-[(12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is SNRNQGLWQCGQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4OS2/c1-2-16-24-25-18(14-9-15-13(26(14)16)6-7-28-15)29-10-17(27)23-12-5-3-4-11(8-12)19(20,21)22/h3-9H,2,10H2,1H3,(H,23,27).
What are the key properties of 2-[(12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[(12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 436.48 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 22552358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).