1'-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one

C26H25FN2O3S — CID 108810470

IUPAC1'-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1cc(C)c2c(c1)OC1(CCN(C(=O)c3sc(-c4ccc(F)cc4)nc3C)CC1)CC2=O
InChIInChI=1S/C26H25FN2O3S/c1-15-12-16(2)22-20(30)14-26(32-21(22)13-15)8-10-29(11-9-26)25(31)23-17(3)28-24(33-23)18-4-6-19(27)7-5-18/h4-7,12-13H,8-11,14H2,1-3H3
InChIKeyLGLUIYKPEWRYMG-UHFFFAOYSA-N
MW464.56 g/mol
LogP5.51
Rot. Bonds2

About 1'-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one

1'-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108810470) has the molecular formula C26H25FN2O3S and a molecular weight of 464.56 g/mol. Its IUPAC name is 1'-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID108810470
Molecular FormulaC26H25FN2O3S
Molecular Weight464.56 g/mol
Exact Mass464.16
IUPAC Name1'-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1cc(C)c2c(c1)OC1(CCN(C(=O)c3sc(-c4ccc(F)cc4)nc3C)CC1)CC2=O
InChIInChI=1S/C26H25FN2O3S/c1-15-12-16(2)22-20(30)14-26(32-21(22)13-15)8-10-29(11-9-26)25(31)23-17(3)28-24(33-23)18-4-6-19(27)7-5-18/h4-7,12-13H,8-11,14H2,1-3H3
InChIKeyLGLUIYKPEWRYMG-UHFFFAOYSA-N
XLogP5.51
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.56
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1'-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108810471
1'-[6-(4-fluorophenyl)pyridazin-3-yl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108776343
5,7-dimethyl-1'-[2-(trifluoromethyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762474
1'-[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108809648
(3S)-1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124696319
(3R)-1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124696317
ethyl 4-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazine-1-carboxylate
CID 42581499
5,7-dimethyl-1'-(5-methyl-1-phenylpyrazole-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108739905
5,7-dimethyl-4-oxo-N-phenylspiro[3H-chromene-2,4'-piperidine]-1'-carboxamide
CID 108782711
1'-[2-(4-bromophenyl)acetyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108739938
2-[1-(5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-1-oxopropan-2-yl]isoindole-1,3-dione
CID 108762522
(4-cyclopentylpiperazin-1-yl)-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 59338746

Frequently Asked Questions

What is the IUPAC name of 1'-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one (CID 108810470) is 1'-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one is Cc1cc(C)c2c(c1)OC1(CCN(C(=O)c3sc(-c4ccc(F)cc4)nc3C)CC1)CC2=O.
What is the InChIKey of 1'-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is LGLUIYKPEWRYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O3S/c1-15-12-16(2)22-20(30)14-26(32-21(22)13-15)8-10-29(11-9-26)25(31)23-17(3)28-24(33-23)18-4-6-19(27)7-5-18/h4-7,12-13H,8-11,14H2,1-3H3.
What are the key properties of 1'-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?
1'-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 464.56 g/mol, XLogP of 5.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108810470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).