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

C27H26F3N5O2S — CID 46076390

IUPAC2-phenylsulfanyl-1-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCCCc1nc(N2CCN(C(=O)CSc3ccccc3)CC2)c2c(-c3cccc(C(F)(F)F)c3)noc2n1
InChIInChI=1S/C27H26F3N5O2S/c1-2-7-21-31-25(35-14-12-34(13-15-35)22(36)17-38-20-10-4-3-5-11-20)23-24(33-37-26(23)32-21)18-8-6-9-19(16-18)27(28,29)30/h3-6,8-11,16H,2,7,12-15,17H2,1H3
InChIKeyXVEOCNZDQXSTRG-UHFFFAOYSA-N
MW541.60 g/mol
LogP5.70
Rot. Bonds7

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

2-phenylsulfanyl-1-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 46076390) has the molecular formula C27H26F3N5O2S and a molecular weight of 541.60 g/mol. Its IUPAC name is 2-phenylsulfanyl-1-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-phenylsulfanyl-1-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID46076390
Molecular FormulaC27H26F3N5O2S
Molecular Weight541.60 g/mol
Exact Mass541.18
IUPAC Name2-phenylsulfanyl-1-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCCCc1nc(N2CCN(C(=O)CSc3ccccc3)CC2)c2c(-c3cccc(C(F)(F)F)c3)noc2n1
InChIInChI=1S/C27H26F3N5O2S/c1-2-7-21-31-25(35-14-12-34(13-15-35)22(36)17-38-20-10-4-3-5-11-20)23-24(33-37-26(23)32-21)18-8-6-9-19(16-18)27(28,29)30/h3-6,8-11,16H,2,7,12-15,17H2,1H3
InChIKeyXVEOCNZDQXSTRG-UHFFFAOYSA-N
XLogP5.70
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.60
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanyl-1-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 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) is 2-phenylsulfanyl-1-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-phenylsulfanyl-1-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-phenylsulfanyl-1-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone is CCCc1nc(N2CCN(C(=O)CSc3ccccc3)CC2)c2c(-c3cccc(C(F)(F)F)c3)noc2n1.
What is the InChIKey of 2-phenylsulfanyl-1-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is XVEOCNZDQXSTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O2S/c1-2-7-21-31-25(35-14-12-34(13-15-35)22(36)17-38-20-10-4-3-5-11-20)23-24(33-37-26(23)32-21)18-8-6-9-19(16-18)27(28,29)30/h3-6,8-11,16H,2,7,12-15,17H2,1H3.
What are the key properties of 2-phenylsulfanyl-1-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
2-phenylsulfanyl-1-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 541.60 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanyl-1-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 46076390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).