1'-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one

C26H25FN2O5S — CID 108810471

IUPAC1'-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1ccc2c(c1OC)OC1(CCN(C(=O)c3sc(-c4ccc(F)cc4)nc3C)CC1)CC2=O
InChIInChI=1S/C26H25FN2O5S/c1-15-23(35-24(28-15)16-4-6-17(27)7-5-16)25(31)29-12-10-26(11-13-29)14-19(30)18-8-9-20(32-2)22(33-3)21(18)34-26/h4-9H,10-14H2,1-3H3
InChIKeyXDLLWEMSDAOYNY-UHFFFAOYSA-N
MW496.56 g/mol
LogP4.92
Rot. Bonds4

About 1'-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one

1'-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108810471) has the molecular formula C26H25FN2O5S and a molecular weight of 496.56 g/mol. Its IUPAC name is 1'-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID108810471
Molecular FormulaC26H25FN2O5S
Molecular Weight496.56 g/mol
Exact Mass496.15
IUPAC Name1'-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1ccc2c(c1OC)OC1(CCN(C(=O)c3sc(-c4ccc(F)cc4)nc3C)CC1)CC2=O
InChIInChI=1S/C26H25FN2O5S/c1-15-23(35-24(28-15)16-4-6-17(27)7-5-16)25(31)29-12-10-26(11-13-29)14-19(30)18-8-9-20(32-2)22(33-3)21(18)34-26/h4-9H,10-14H2,1-3H3
InChIKeyXDLLWEMSDAOYNY-UHFFFAOYSA-N
XLogP4.92
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1'-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108810470
1'-(furan-2-carbonyl)-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762631
1'-(3,4-dimethoxybenzoyl)-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762616
7,8-dimethoxy-1'-(3-methoxybenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762635
methyl 2-(7,8-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoate
CID 108740066
7,8-dimethoxy-1'-[2-(4-methoxyphenoxy)propanoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108740057
7,8-dimethoxy-1'-(2-phenylacetyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762645
1'-(3-bromobenzoyl)-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762640
1'-(2,4-dichlorobenzoyl)-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108740027
7,8-dimethoxy-1'-(4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762628
[4-(7,8-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)phenyl] ethyl carbonate
CID 108762613
7,8-dimethoxy-1'-(5-methyl-1-phenylpyrazole-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108740049

Frequently Asked Questions

What is the IUPAC name of 1'-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one (CID 108810471) is 1'-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one is COc1ccc2c(c1OC)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]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is XDLLWEMSDAOYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O5S/c1-15-23(35-24(28-15)16-4-6-17(27)7-5-16)25(31)29-12-10-26(11-13-29)14-19(30)18-8-9-20(32-2)22(33-3)21(18)34-26/h4-9H,10-14H2,1-3H3.
What are the key properties of 1'-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one?
1'-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 496.56 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108810471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).