[(3R)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-(4-propylpiperazin-1-yl)methanone

C25H33FN4O4S — CID 92887197

IUPAC[(3R)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-(4-propylpiperazin-1-yl)methanone
SMILESCCCN1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccccc3F)C2)CC1
InChIInChI=1S/C25H33FN4O4S/c1-3-12-28-14-16-29(17-15-28)25(31)21-8-6-13-30(18-21)35(32,33)24-19(2)27-34-23(24)11-10-20-7-4-5-9-22(20)26/h4-5,7,9-11,21H,3,6,8,12-18H2,1-2H3/b11-10+/t21-/m1/s1
InChIKeyAQJOFXSGLPFAIO-RQWLHQTBSA-N
MW504.63 g/mol
LogP3.25
Rot. Bonds7

About [(3R)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-(4-propylpiperazin-1-yl)methanone

[(3R)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-(4-propylpiperazin-1-yl)methanone (PubChem CID 92887197) has the molecular formula C25H33FN4O4S and a molecular weight of 504.63 g/mol. Its IUPAC name is [(3R)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-(4-propylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(3R)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-(4-propylpiperazin-1-yl)methanone
PubChem CID92887197
Molecular FormulaC25H33FN4O4S
Molecular Weight504.63 g/mol
Exact Mass504.22
IUPAC Name[(3R)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-(4-propylpiperazin-1-yl)methanone
SMILESCCCN1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccccc3F)C2)CC1
InChIInChI=1S/C25H33FN4O4S/c1-3-12-28-14-16-29(17-15-28)25(31)21-8-6-13-30(18-21)35(32,33)24-19(2)27-34-23(24)11-10-20-7-4-5-9-22(20)26/h4-5,7,9-11,21H,3,6,8,12-18H2,1-2H3/b11-10+/t21-/m1/s1
InChIKeyAQJOFXSGLPFAIO-RQWLHQTBSA-N
XLogP3.25
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3R)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-(4-propylpiperazin-1-yl)methanone with MolForge

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Related Compounds

[(3S)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone
CID 93041357
(3R)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-methylpiperidine-3-carboxamide
CID 92864691
(3S)-N-[(4-chlorophenyl)methyl]-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 92864670
(3S)-N-(2,5-difluorophenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 92864656
(3S)-N-(2-ethyl-6-methylphenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 92887202
(3R)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(5-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 92864659
(3R)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 92887131
(3S)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-methyl-N-(4-methylphenyl)piperidine-3-carboxamide
CID 92887216
(3R)-N-(2,4-difluorophenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 92864679
[(3S)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 92887086
(3S)-N-(3-chloro-2-methylphenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 92887168
(3S)-N-(3-acetylphenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 92864696

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-(4-propylpiperazin-1-yl)methanone?
The IUPAC name of [(3R)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-(4-propylpiperazin-1-yl)methanone (CID 92887197) is [(3R)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-(4-propylpiperazin-1-yl)methanone.
What is the SMILES notation for [(3R)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-(4-propylpiperazin-1-yl)methanone?
The canonical SMILES for [(3R)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-(4-propylpiperazin-1-yl)methanone is CCCN1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccccc3F)C2)CC1.
What is the InChIKey of [(3R)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-(4-propylpiperazin-1-yl)methanone?
The InChIKey is AQJOFXSGLPFAIO-RQWLHQTBSA-N. The full InChI is InChI=1S/C25H33FN4O4S/c1-3-12-28-14-16-29(17-15-28)25(31)21-8-6-13-30(18-21)35(32,33)24-19(2)27-34-23(24)11-10-20-7-4-5-9-22(20)26/h4-5,7,9-11,21H,3,6,8,12-18H2,1-2H3/b11-10+/t21-/m1/s1.
What are the key properties of [(3R)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-(4-propylpiperazin-1-yl)methanone?
[(3R)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-(4-propylpiperazin-1-yl)methanone has a molecular weight of 504.63 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-(4-propylpiperazin-1-yl)methanone is sourced from PubChem (CID 92887197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).