(1R)-N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine

C22H23FN4OS — CID 42526060

IUPAC(1R)-N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine
SMILESCc1cc(-c2nn(-c3ccccc3F)cc2CN(C)[C@H](C)c2ccon2)c(C)s1
InChIInChI=1S/C22H23FN4OS/c1-14-11-18(16(3)29-14)22-17(12-26(4)15(2)20-9-10-28-25-20)13-27(24-22)21-8-6-5-7-19(21)23/h5-11,13,15H,12H2,1-4H3/t15-/m1/s1
InChIKeyMLUXNOMXJSMJIT-OAHLLOKOSA-N
MW410.52 g/mol
LogP5.54
Rot. Bonds6

About (1R)-N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine

(1R)-N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine (PubChem CID 42526060) has the molecular formula C22H23FN4OS and a molecular weight of 410.52 g/mol. Its IUPAC name is (1R)-N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine.

Molecular Properties

Compound Name(1R)-N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine
PubChem CID42526060
Molecular FormulaC22H23FN4OS
Molecular Weight410.52 g/mol
Exact Mass410.16
IUPAC Name(1R)-N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine
SMILESCc1cc(-c2nn(-c3ccccc3F)cc2CN(C)[C@H](C)c2ccon2)c(C)s1
InChIInChI=1S/C22H23FN4OS/c1-14-11-18(16(3)29-14)22-17(12-26(4)15(2)20-9-10-28-25-20)13-27(24-22)21-8-6-5-7-19(21)23/h5-11,13,15H,12H2,1-4H3/t15-/m1/s1
InChIKeyMLUXNOMXJSMJIT-OAHLLOKOSA-N
XLogP5.54
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R)-N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine with MolForge

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Related Compounds

1-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-4-ethylpiperazine
CID 70731622
N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-[(2R)-1,4-dioxan-2-yl]-N-methylmethanamine
CID 25451287
(1S)-N-methyl-N-[[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]-1-(1,2-oxazol-3-yl)ethanamine
CID 42194996
(1S)-N-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine
CID 42564687
(1R)-N-methyl-1-(1,2-oxazol-3-yl)-N-[(1-phenyltriazol-4-yl)methyl]ethanamine
CID 95728045
N-methyl-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(1,2-oxazol-3-yl)ethanamine
CID 50964223
N-[[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine
CID 45176851
2-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl-methylamino]ethanol
CID 70734493
N-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine
CID 77087376
(1R)-N-[[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine
CID 95897705
N-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine
CID 77093245
(1S)-N-[[5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine
CID 25279564

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine?
The IUPAC name of (1R)-N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine (CID 42526060) is (1R)-N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine.
What is the SMILES notation for (1R)-N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine?
The canonical SMILES for (1R)-N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine is Cc1cc(-c2nn(-c3ccccc3F)cc2CN(C)[C@H](C)c2ccon2)c(C)s1.
What is the InChIKey of (1R)-N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine?
The InChIKey is MLUXNOMXJSMJIT-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H23FN4OS/c1-14-11-18(16(3)29-14)22-17(12-26(4)15(2)20-9-10-28-25-20)13-27(24-22)21-8-6-5-7-19(21)23/h5-11,13,15H,12H2,1-4H3/t15-/m1/s1.
What are the key properties of (1R)-N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine?
(1R)-N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine has a molecular weight of 410.52 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine is sourced from PubChem (CID 42526060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).