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

C26H26F3N5O2S — CID 42874969

IUPAC1-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
SMILESCCCc1nc(N2CCCN(C(=O)Cc3cccs3)CC2)c2c(-c3cccc(C(F)(F)F)c3)noc2n1
InChIInChI=1S/C26H26F3N5O2S/c1-2-6-20-30-24(34-11-5-10-33(12-13-34)21(35)16-19-9-4-14-37-19)22-23(32-36-25(22)31-20)17-7-3-8-18(15-17)26(27,28)29/h3-4,7-9,14-15H,2,5-6,10-13,16H2,1H3
InChIKeyQCZXZTLPZQEVCJ-UHFFFAOYSA-N
MW529.59 g/mol
LogP5.60
Rot. Bonds6

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

1-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone (PubChem CID 42874969) has the molecular formula C26H26F3N5O2S and a molecular weight of 529.59 g/mol. Its IUPAC name is 1-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
PubChem CID42874969
Molecular FormulaC26H26F3N5O2S
Molecular Weight529.59 g/mol
Exact Mass529.18
IUPAC Name1-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
SMILESCCCc1nc(N2CCCN(C(=O)Cc3cccs3)CC2)c2c(-c3cccc(C(F)(F)F)c3)noc2n1
InChIInChI=1S/C26H26F3N5O2S/c1-2-6-20-30-24(34-11-5-10-33(12-13-34)21(35)16-19-9-4-14-37-19)22-23(32-36-25(22)31-20)17-7-3-8-18(15-17)26(27,28)29/h3-4,7-9,14-15H,2,5-6,10-13,16H2,1H3
InChIKeyQCZXZTLPZQEVCJ-UHFFFAOYSA-N
XLogP5.60
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 ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-methoxy-1-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone
CID 42687879
[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 46076674
2-phenylmethoxy-1-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 46076388
4-(3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
CID 46076903
1-[4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]hexan-1-one
CID 46076696
(2S)-2-ethyl-1-[4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]hexan-1-one
CID 98393475
N-cyclohexyl-4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepane-1-carboxamide
CID 46076964
N-(2-fluorophenyl)-4-(3-naphthalen-2-yl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepane-1-carboxamide
CID 42875084
[4-[6-(2-methylpropyl)-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 42874997
N-(4-chlorophenyl)-4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 46076864
4-(6-butyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-phenyl-1,4-diazepane-1-carboxamide
CID 46076920
4-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidine
CID 42875110

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone (CID 42874969) is 1-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone is CCCc1nc(N2CCCN(C(=O)Cc3cccs3)CC2)c2c(-c3cccc(C(F)(F)F)c3)noc2n1.
What is the InChIKey of 1-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is QCZXZTLPZQEVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O2S/c1-2-6-20-30-24(34-11-5-10-33(12-13-34)21(35)16-19-9-4-14-37-19)22-23(32-36-25(22)31-20)17-7-3-8-18(15-17)26(27,28)29/h3-4,7-9,14-15H,2,5-6,10-13,16H2,1H3.
What are the key properties of 1-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
1-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 529.59 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 42874969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).