5-thiophen-2-yl-3-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2-oxazole

C19H19F3N4OS — CID 27123093

IUPAC5-thiophen-2-yl-3-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2-oxazole
SMILESFC(F)(F)c1ccc(N2CCCN(Cc3cc(-c4cccs4)on3)CC2)nc1
InChIInChI=1S/C19H19F3N4OS/c20-19(21,22)14-4-5-18(23-12-14)26-7-2-6-25(8-9-26)13-15-11-16(27-24-15)17-3-1-10-28-17/h1,3-5,10-12H,2,6-9,13H2
InChIKeyFHTJLFFSPKPZMW-UHFFFAOYSA-N
MW408.45 g/mol
LogP4.53
Rot. Bonds4

About 5-thiophen-2-yl-3-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2-oxazole

5-thiophen-2-yl-3-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2-oxazole (PubChem CID 27123093) has the molecular formula C19H19F3N4OS and a molecular weight of 408.45 g/mol. Its IUPAC name is 5-thiophen-2-yl-3-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name5-thiophen-2-yl-3-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2-oxazole
PubChem CID27123093
Molecular FormulaC19H19F3N4OS
Molecular Weight408.45 g/mol
Exact Mass408.12
IUPAC Name5-thiophen-2-yl-3-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2-oxazole
SMILESFC(F)(F)c1ccc(N2CCCN(Cc3cc(-c4cccs4)on3)CC2)nc1
InChIInChI=1S/C19H19F3N4OS/c20-19(21,22)14-4-5-18(23-12-14)26-7-2-6-25(8-9-26)13-15-11-16(27-24-15)17-3-1-10-28-17/h1,3-5,10-12H,2,6-9,13H2
InChIKeyFHTJLFFSPKPZMW-UHFFFAOYSA-N
XLogP4.53
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-thiophen-2-yl-3-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-thiophen-2-yl-3-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2-oxazole?
The IUPAC name of 5-thiophen-2-yl-3-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2-oxazole (CID 27123093) is 5-thiophen-2-yl-3-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2-oxazole.
What is the SMILES notation for 5-thiophen-2-yl-3-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2-oxazole?
The canonical SMILES for 5-thiophen-2-yl-3-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2-oxazole is FC(F)(F)c1ccc(N2CCCN(Cc3cc(-c4cccs4)on3)CC2)nc1.
What is the InChIKey of 5-thiophen-2-yl-3-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2-oxazole?
The InChIKey is FHTJLFFSPKPZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4OS/c20-19(21,22)14-4-5-18(23-12-14)26-7-2-6-25(8-9-26)13-15-11-16(27-24-15)17-3-1-10-28-17/h1,3-5,10-12H,2,6-9,13H2.
What are the key properties of 5-thiophen-2-yl-3-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2-oxazole?
5-thiophen-2-yl-3-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2-oxazole has a molecular weight of 408.45 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-thiophen-2-yl-3-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 27123093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).