2-[[1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

C20H24F6N4O5S — CID 155834582

IUPAC2-[[1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1CCN(Cc2nccs2)Cc2ccc(C)nc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N4OS.2C2HF3O2/c1-13-3-4-14-11-19(12-15-17-5-10-22-15)6-7-20(8-9-21-2)16(14)18-13;2*3-2(4,5)1(6)7/h3-5,10H,6-9,11-12H2,1-2H3;2*(H,6,7)
InChIKeyGAEKLRYZCUQFOY-UHFFFAOYSA-N
MW546.49 g/mol
LogP3.58
Rot. Bonds5

About 2-[[1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

2-[[1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155834582) has the molecular formula C20H24F6N4O5S and a molecular weight of 546.49 g/mol. Its IUPAC name is 2-[[1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[[1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155834582
Molecular FormulaC20H24F6N4O5S
Molecular Weight546.49 g/mol
Exact Mass546.14
IUPAC Name2-[[1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1CCN(Cc2nccs2)Cc2ccc(C)nc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N4OS.2C2HF3O2/c1-13-3-4-14-11-19(12-15-17-5-10-22-15)6-7-20(8-9-21-2)16(14)18-13;2*3-2(4,5)1(6)7/h3-5,10H,6-9,11-12H2,1-2H3;2*(H,6,7)
InChIKeyGAEKLRYZCUQFOY-UHFFFAOYSA-N
XLogP3.58
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.49
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[[1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 155834582) is 2-[[1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[[1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[[1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is COCCN1CCN(Cc2nccs2)Cc2ccc(C)nc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is GAEKLRYZCUQFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS.2C2HF3O2/c1-13-3-4-14-11-19(12-15-17-5-10-22-15)6-7-20(8-9-21-2)16(14)18-13;2*3-2(4,5)1(6)7/h3-5,10H,6-9,11-12H2,1-2H3;2*(H,6,7).
What are the key properties of 2-[[1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
2-[[1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 546.49 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155834582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).