1-[4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-thiophen-2-ylethanone

C26H26F3N5O2S — CID 46076405

IUPAC1-[4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-thiophen-2-ylethanone
SMILESCC(C)Cc1nc(N2CCN(C(=O)Cc3cccs3)CC2)c2c(-c3cccc(C(F)(F)F)c3)noc2n1
InChIInChI=1S/C26H26F3N5O2S/c1-16(2)13-20-30-24(34-10-8-33(9-11-34)21(35)15-19-7-4-12-37-19)22-23(32-36-25(22)31-20)17-5-3-6-18(14-17)26(27,28)29/h3-7,12,14,16H,8-11,13,15H2,1-2H3
InChIKeyMMKSGUTXDAKKJP-UHFFFAOYSA-N
MW529.59 g/mol
LogP5.45
Rot. Bonds6

About 1-[4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-thiophen-2-ylethanone

1-[4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 46076405) has the molecular formula C26H26F3N5O2S and a molecular weight of 529.59 g/mol. Its IUPAC name is 1-[4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-thiophen-2-ylethanone
PubChem CID46076405
Molecular FormulaC26H26F3N5O2S
Molecular Weight529.59 g/mol
Exact Mass529.18
IUPAC Name1-[4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-thiophen-2-ylethanone
SMILESCC(C)Cc1nc(N2CCN(C(=O)Cc3cccs3)CC2)c2c(-c3cccc(C(F)(F)F)c3)noc2n1
InChIInChI=1S/C26H26F3N5O2S/c1-16(2)13-20-30-24(34-10-8-33(9-11-34)21(35)15-19-7-4-12-37-19)22-23(32-36-25(22)31-20)17-5-3-6-18(14-17)26(27,28)29/h3-7,12,14,16H,8-11,13,15H2,1-2H3
InChIKeyMMKSGUTXDAKKJP-UHFFFAOYSA-N
XLogP5.45
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.59
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-thiophen-2-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-thiophen-2-ylethanone (CID 46076405) is 1-[4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-thiophen-2-ylethanone is CC(C)Cc1nc(N2CCN(C(=O)Cc3cccs3)CC2)c2c(-c3cccc(C(F)(F)F)c3)noc2n1.
What is the InChIKey of 1-[4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is MMKSGUTXDAKKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O2S/c1-16(2)13-20-30-24(34-10-8-33(9-11-34)21(35)15-19-7-4-12-37-19)22-23(32-36-25(22)31-20)17-5-3-6-18(14-17)26(27,28)29/h3-7,12,14,16H,8-11,13,15H2,1-2H3.
What are the key properties of 1-[4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-thiophen-2-ylethanone?
1-[4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 529.59 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 46076405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).