2,2,2-trifluoro-1-[4-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl]piperazin-1-yl]ethanone

C21H18F3N5O3S — CID 58203800

IUPAC2,2,2-trifluoro-1-[4-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl]piperazin-1-yl]ethanone
SMILESO=C(c1nc2c(s1)CCOc1cc(-c3cn[nH]c3)ccc1-2)N1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C21H18F3N5O3S/c22-21(23,24)20(31)29-6-4-28(5-7-29)19(30)18-27-17-14-2-1-12(13-10-25-26-11-13)9-15(14)32-8-3-16(17)33-18/h1-2,9-11H,3-8H2,(H,25,26)
InChIKeyRPVGIDRMGODZGY-UHFFFAOYSA-N
MW477.47 g/mol
LogP2.98
Rot. Bonds2

About 2,2,2-trifluoro-1-[4-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl]piperazin-1-yl]ethanone

2,2,2-trifluoro-1-[4-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl]piperazin-1-yl]ethanone (PubChem CID 58203800) has the molecular formula C21H18F3N5O3S and a molecular weight of 477.47 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl]piperazin-1-yl]ethanone
PubChem CID58203800
Molecular FormulaC21H18F3N5O3S
Molecular Weight477.47 g/mol
Exact Mass477.11
IUPAC Name2,2,2-trifluoro-1-[4-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl]piperazin-1-yl]ethanone
SMILESO=C(c1nc2c(s1)CCOc1cc(-c3cn[nH]c3)ccc1-2)N1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C21H18F3N5O3S/c22-21(23,24)20(31)29-6-4-28(5-7-29)19(30)18-27-17-14-2-1-12(13-10-25-26-11-13)9-15(14)32-8-3-16(17)33-18/h1-2,9-11H,3-8H2,(H,25,26)
InChIKeyRPVGIDRMGODZGY-UHFFFAOYSA-N
XLogP2.98
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,2,2-trifluoro-1-[4-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl]piperazin-1-yl]ethanone (CID 58203800) is 2,2,2-trifluoro-1-[4-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl]piperazin-1-yl]ethanone is O=C(c1nc2c(s1)CCOc1cc(-c3cn[nH]c3)ccc1-2)N1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoro-1-[4-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is RPVGIDRMGODZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O3S/c22-21(23,24)20(31)29-6-4-28(5-7-29)19(30)18-27-17-14-2-1-12(13-10-25-26-11-13)9-15(14)32-8-3-16(17)33-18/h1-2,9-11H,3-8H2,(H,25,26).
What are the key properties of 2,2,2-trifluoro-1-[4-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl]piperazin-1-yl]ethanone?
2,2,2-trifluoro-1-[4-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 477.47 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 58203800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).