6-[3-[5-ethyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]prop-1-en-2-yl]-2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine

C22H26FN5S — CID 118964293

IUPAC6-[3-[5-ethyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]prop-1-en-2-yl]-2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine
SMILESC=C(Cn1nc(-c2ccc(F)c(C)c2)nc1CC)N1CCc2nc(C)sc2CC1
InChIInChI=1S/C22H26FN5S/c1-5-21-25-22(17-6-7-18(23)14(2)12-17)26-28(21)13-15(3)27-10-8-19-20(9-11-27)29-16(4)24-19/h6-7,12H,3,5,8-11,13H2,1-2,4H3
InChIKeyVUVGASQLWRCKFL-UHFFFAOYSA-N
MW411.55 g/mol
LogP4.33
Rot. Bonds5

About 6-[3-[5-ethyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]prop-1-en-2-yl]-2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine

6-[3-[5-ethyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]prop-1-en-2-yl]-2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine (PubChem CID 118964293) has the molecular formula C22H26FN5S and a molecular weight of 411.55 g/mol. Its IUPAC name is 6-[3-[5-ethyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]prop-1-en-2-yl]-2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine.

Molecular Properties

Compound Name6-[3-[5-ethyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]prop-1-en-2-yl]-2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine
PubChem CID118964293
Molecular FormulaC22H26FN5S
Molecular Weight411.55 g/mol
Exact Mass411.19
IUPAC Name6-[3-[5-ethyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]prop-1-en-2-yl]-2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine
SMILESC=C(Cn1nc(-c2ccc(F)c(C)c2)nc1CC)N1CCc2nc(C)sc2CC1
InChIInChI=1S/C22H26FN5S/c1-5-21-25-22(17-6-7-18(23)14(2)12-17)26-28(21)13-15(3)27-10-8-19-20(9-11-27)29-16(4)24-19/h6-7,12H,3,5,8-11,13H2,1-2,4H3
InChIKeyVUVGASQLWRCKFL-UHFFFAOYSA-N
XLogP4.33
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[5-ethyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]prop-1-en-2-yl]-2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine?
The IUPAC name of 6-[3-[5-ethyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]prop-1-en-2-yl]-2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine (CID 118964293) is 6-[3-[5-ethyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]prop-1-en-2-yl]-2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine.
What is the SMILES notation for 6-[3-[5-ethyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]prop-1-en-2-yl]-2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine?
The canonical SMILES for 6-[3-[5-ethyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]prop-1-en-2-yl]-2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine is C=C(Cn1nc(-c2ccc(F)c(C)c2)nc1CC)N1CCc2nc(C)sc2CC1.
What is the InChIKey of 6-[3-[5-ethyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]prop-1-en-2-yl]-2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine?
The InChIKey is VUVGASQLWRCKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5S/c1-5-21-25-22(17-6-7-18(23)14(2)12-17)26-28(21)13-15(3)27-10-8-19-20(9-11-27)29-16(4)24-19/h6-7,12H,3,5,8-11,13H2,1-2,4H3.
What are the key properties of 6-[3-[5-ethyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]prop-1-en-2-yl]-2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine?
6-[3-[5-ethyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]prop-1-en-2-yl]-2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine has a molecular weight of 411.55 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[5-ethyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]prop-1-en-2-yl]-2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine is sourced from PubChem (CID 118964293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).