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

C24H22F3N5O2S — CID 46076378

IUPAC[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCCCc1nc(N2CCN(C(=O)c3cccs3)CC2)c2c(-c3cccc(C(F)(F)F)c3)noc2n1
InChIInChI=1S/C24H22F3N5O2S/c1-2-5-18-28-21(31-9-11-32(12-10-31)23(33)17-8-4-13-35-17)19-20(30-34-22(19)29-18)15-6-3-7-16(14-15)24(25,26)27/h3-4,6-8,13-14H,2,5,9-12H2,1H3
InChIKeySJJMWDXDXJSTKI-UHFFFAOYSA-N
MW501.53 g/mol
LogP5.28
Rot. Bonds5

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

[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 46076378) has the molecular formula C24H22F3N5O2S and a molecular weight of 501.53 g/mol. Its IUPAC name is [4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID46076378
Molecular FormulaC24H22F3N5O2S
Molecular Weight501.53 g/mol
Exact Mass501.14
IUPAC Name[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCCCc1nc(N2CCN(C(=O)c3cccs3)CC2)c2c(-c3cccc(C(F)(F)F)c3)noc2n1
InChIInChI=1S/C24H22F3N5O2S/c1-2-5-18-28-21(31-9-11-32(12-10-31)23(33)17-8-4-13-35-17)19-20(30-34-22(19)29-18)15-6-3-7-16(14-15)24(25,26)27/h3-4,6-8,13-14H,2,5,9-12H2,1H3
InChIKeySJJMWDXDXJSTKI-UHFFFAOYSA-N
XLogP5.28
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.53
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

5-methyl-3-phenyl-N-(2-pyridin-2-ylthieno[3,2-d]pyrimidin-4-yl)-1,2-oxazole-4-carboxamide
CID 44528630
2-((5,6-Dimethylthieno[2,3-d]pyrimidin-4-yl)thio)-1-(4-(5-fluorobenzo[d]isoxazol-3-yl)piperidin-1-yl)ethanone
CID 1179317
N-cyclopentyl-2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 20873434
3-(4-fluorophenyl)-N-[(thiophen-2-yl)methyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
CID 20922562
3-(4-Fluorophenyl)-N-[2-(thiophen-3-YL)ethyl]-[1,2]oxazolo[5,4-D]pyrimidin-4-amine
CID 20922613
Cyclobutyl-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42687875
4-[4-(4-Fluorophenyl)sulfonylpiperazin-1-yl]-6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidine
CID 42875106
4-Piperazin-1-yl-6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidine
CID 46076299
1-Benzoyl-4-{6-butyl-3-phenyl-[1,2]oxazolo[5,4-D]pyrimidin-4-YL}piperazine
CID 46076322
1-{6-Butyl-3-phenyl-[1,2]oxazolo[5,4-D]pyrimidin-4-YL}-4-(4-fluorobenzoyl)piperazine
CID 46076323
1-(4-Chlorobenzoyl)-4-{6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-D]pyrimidin-4-YL}piperazine
CID 46076375
2-Phenylsulfanyl-1-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 46076390

Frequently Asked Questions

What is the IUPAC name of [4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone (CID 46076378) is [4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone is CCCc1nc(N2CCN(C(=O)c3cccs3)CC2)c2c(-c3cccc(C(F)(F)F)c3)noc2n1.
What is the InChIKey of [4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is SJJMWDXDXJSTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O2S/c1-2-5-18-28-21(31-9-11-32(12-10-31)23(33)17-8-4-13-35-17)19-20(30-34-22(19)29-18)15-6-3-7-16(14-15)24(25,26)27/h3-4,6-8,13-14H,2,5,9-12H2,1H3.
What are the key properties of [4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone?
[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 501.53 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 46076378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).