2,2,2-trifluoro-N-[[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methyl]ethanamine

C19H20F3N5OS — CID 58203778

IUPAC2,2,2-trifluoro-N-[[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methyl]ethanamine
SMILESCC(C)n1cnnc1-c1nc2c(s1)CCOc1cc(CNCC(F)(F)F)ccc1-2
InChIInChI=1S/C19H20F3N5OS/c1-11(2)27-10-24-26-17(27)18-25-16-13-4-3-12(8-23-9-19(20,21)22)7-14(13)28-6-5-15(16)29-18/h3-4,7,10-11,23H,5-6,8-9H2,1-2H3
InChIKeyAFNLBYRTPYMQOA-UHFFFAOYSA-N
MW423.46 g/mol
LogP4.24
Rot. Bonds5

About 2,2,2-trifluoro-N-[[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methyl]ethanamine

2,2,2-trifluoro-N-[[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methyl]ethanamine (PubChem CID 58203778) has the molecular formula C19H20F3N5OS and a molecular weight of 423.46 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methyl]ethanamine.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methyl]ethanamine
PubChem CID58203778
Molecular FormulaC19H20F3N5OS
Molecular Weight423.46 g/mol
Exact Mass423.13
IUPAC Name2,2,2-trifluoro-N-[[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methyl]ethanamine
SMILESCC(C)n1cnnc1-c1nc2c(s1)CCOc1cc(CNCC(F)(F)F)ccc1-2
InChIInChI=1S/C19H20F3N5OS/c1-11(2)27-10-24-26-17(27)18-25-16-13-4-3-12(8-23-9-19(20,21)22)7-14(13)28-6-5-15(16)29-18/h3-4,7,10-11,23H,5-6,8-9H2,1-2H3
InChIKeyAFNLBYRTPYMQOA-UHFFFAOYSA-N
XLogP4.24
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2,2,2-trifluoro-N-[[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methyl]ethanamine with MolForge

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Related Compounds

2-Methyl-1-(4-{2-[1-(2,2,2-Trifluoroethyl)-1h-1,2,4-Triazol-5-Yl]-4,5-Dihydro[1]benzoxepino[5,4-D][1,3]thiazol-8-Yl}-1h-Pyrazol-1-Yl)propan-2-Ol
CID 67061712
2-{4-[2-(2-Isopropyl-2H-[1,2,4]triazol-3-yl)-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulen-8-yl]pyrazol-1-yl}-ethanol
CID 56832510
2-(2-propan-2-yl-1,2,4-triazol-3-yl)-8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
CID 53235062
8-(1-Methylimidazol-4-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
CID 58203712
1-{4-[2-(5-Amino-2-isopropyl-2H-[1,2,4]triazol-3-yl)-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulen-8-yl]-pyrazol-1-yl}-2-methyl-propan-2-ol
CID 58203776
1-{4-[2-(2-Isopropyl-2H-[1,2,4]triazol-3-yl)-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulen-8-yl]-pyrazol-1-yl}-2-methyl-propan-2-ol
CID 58203785
2-Amino-1-{3-[2-(2-isopropyl-2H-[1,2,4]triazol-3-yl)-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulen-8-yl]-azetidin-1-yl}-2-methyl-propan-1-one
CID 58203789
2-{4-[2-(2-Isopropyl-2H-[1,2,4]triazol-3-yl)-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulen-8-yl]-pyrazol-1-yl}-isobutyramide
CID 58203795
1-{3-[2-(2-Isopropyl-2H-[1,2,4]triazol-3-yl)-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulen-8-yl]-azetidin-1-yl}-2-methyl-propan-2-ol
CID 58203808
2-(2-Isopropyl-2H-[1,2,4]triazol-3-yl)-8-(1-methanesulfonylmethyl-1H-pyrazol-4-yl)-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulene
CID 58203898
(2S)-3-[3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]azetidin-1-yl]propane-1,2-diol
CID 58203922
2-{4-[2-(2-Isopropyl-5-methyl-2H-[1,2,4]triazol-3-yl)-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulen-8-yl]-pyrazol-1-yl}-ethanol
CID 58204007

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methyl]ethanamine?
The IUPAC name of 2,2,2-trifluoro-N-[[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methyl]ethanamine (CID 58203778) is 2,2,2-trifluoro-N-[[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methyl]ethanamine.
What is the SMILES notation for 2,2,2-trifluoro-N-[[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methyl]ethanamine?
The canonical SMILES for 2,2,2-trifluoro-N-[[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methyl]ethanamine is CC(C)n1cnnc1-c1nc2c(s1)CCOc1cc(CNCC(F)(F)F)ccc1-2.
What is the InChIKey of 2,2,2-trifluoro-N-[[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methyl]ethanamine?
The InChIKey is AFNLBYRTPYMQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5OS/c1-11(2)27-10-24-26-17(27)18-25-16-13-4-3-12(8-23-9-19(20,21)22)7-14(13)28-6-5-15(16)29-18/h3-4,7,10-11,23H,5-6,8-9H2,1-2H3.
What are the key properties of 2,2,2-trifluoro-N-[[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methyl]ethanamine?
2,2,2-trifluoro-N-[[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methyl]ethanamine has a molecular weight of 423.46 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methyl]ethanamine is sourced from PubChem (CID 58203778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).