[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone

C21H19F3N4O2S — CID 67061718

IUPAC[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
SMILESO=C(c1nc2c(s1)CCOc1cc(-c3cn[nH]c3)ccc1-2)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C21H19F3N4O2S/c22-21(23,24)14-2-1-6-28(11-14)20(29)19-27-18-15-4-3-12(13-9-25-26-10-13)8-16(15)30-7-5-17(18)31-19/h3-4,8-10,14H,1-2,5-7,11H2,(H,25,26)
InChIKeyZYPZPYFTJBHMNF-UHFFFAOYSA-N
MW448.47 g/mol
LogP4.55
Rot. Bonds2

About [8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone

[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone (PubChem CID 67061718) has the molecular formula C21H19F3N4O2S and a molecular weight of 448.47 g/mol. Its IUPAC name is [8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
PubChem CID67061718
Molecular FormulaC21H19F3N4O2S
Molecular Weight448.47 g/mol
Exact Mass448.12
IUPAC Name[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
SMILESO=C(c1nc2c(s1)CCOc1cc(-c3cn[nH]c3)ccc1-2)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C21H19F3N4O2S/c22-21(23,24)14-2-1-6-28(11-14)20(29)19-27-18-15-4-3-12(13-9-25-26-10-13)8-16(15)30-7-5-17(18)31-19/h3-4,8-10,14H,1-2,5-7,11H2,(H,25,26)
InChIKeyZYPZPYFTJBHMNF-UHFFFAOYSA-N
XLogP4.55
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The IUPAC name of [8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone (CID 67061718) is [8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The canonical SMILES for [8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone is O=C(c1nc2c(s1)CCOc1cc(-c3cn[nH]c3)ccc1-2)N1CCCC(C(F)(F)F)C1.
What is the InChIKey of [8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The InChIKey is ZYPZPYFTJBHMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2S/c22-21(23,24)14-2-1-6-28(11-14)20(29)19-27-18-15-4-3-12(13-9-25-26-10-13)8-16(15)30-7-5-17(18)31-19/h3-4,8-10,14H,1-2,5-7,11H2,(H,25,26).
What are the key properties of [8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone?
[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone has a molecular weight of 448.47 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 67061718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).