[(4aS,10bS)-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1,3-thiazol-5-yl)methanone

C23H28N2O4S — CID 110142671

IUPAC[(4aS,10bS)-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1,3-thiazol-5-yl)methanone
SMILESCOc1ccc2c(c1)[C@H]1OCC3(CCN(C(=O)c4cncs4)CC3)C[C@@H]1C(C)(C)O2
InChIInChI=1S/C23H28N2O4S/c1-22(2)17-11-23(6-8-25(9-7-23)21(26)19-12-24-14-30-19)13-28-20(17)16-10-15(27-3)4-5-18(16)29-22/h4-5,10,12,14,17,20H,6-9,11,13H2,1-3H3/t17-,20+/m0/s1
InChIKeyWGEDBMPLPUUYGT-FXAWDEMLSA-N
MW428.55 g/mol
LogP4.32
Rot. Bonds2

About [(4aS,10bS)-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1,3-thiazol-5-yl)methanone

[(4aS,10bS)-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1,3-thiazol-5-yl)methanone (PubChem CID 110142671) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is [(4aS,10bS)-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[(4aS,10bS)-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1,3-thiazol-5-yl)methanone
PubChem CID110142671
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Name[(4aS,10bS)-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1,3-thiazol-5-yl)methanone
SMILESCOc1ccc2c(c1)[C@H]1OCC3(CCN(C(=O)c4cncs4)CC3)C[C@@H]1C(C)(C)O2
InChIInChI=1S/C23H28N2O4S/c1-22(2)17-11-23(6-8-25(9-7-23)21(26)19-12-24-14-30-19)13-28-20(17)16-10-15(27-3)4-5-18(16)29-22/h4-5,10,12,14,17,20H,6-9,11,13H2,1-3H3/t17-,20+/m0/s1
InChIKeyWGEDBMPLPUUYGT-FXAWDEMLSA-N
XLogP4.32
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(4aS,10bS)-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1,3-thiazol-5-yl)methanone with MolForge

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Related Compounds

1-[(4aS,10bS)-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-phenoxyethanone
CID 110142766
1-[(4aS,10bS)-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-(benzimidazol-1-yl)ethanone
CID 110142828
6-[(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one
CID 110142702
[(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1H-imidazol-5-yl)methanone
CID 110142590
[(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(2,4-dimethylpyrimidin-5-yl)methanone
CID 110142770
1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[2-(hydroxymethyl)imidazol-1-yl]ethanone
CID 155921747
[(4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1-propylpyrazol-3-yl)methanone
CID 110142782
[(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-pyridin-2-ylmethanone
CID 110142618
1-[2-[(4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 110142787
1-[(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 110142714
(4-methoxyphenyl)-[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]methanone
CID 167817734
(2-chloro-5-methoxyphenyl)-[(3R)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 97418084

Frequently Asked Questions

What is the IUPAC name of [(4aS,10bS)-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1,3-thiazol-5-yl)methanone?
The IUPAC name of [(4aS,10bS)-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1,3-thiazol-5-yl)methanone (CID 110142671) is [(4aS,10bS)-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [(4aS,10bS)-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1,3-thiazol-5-yl)methanone?
The canonical SMILES for [(4aS,10bS)-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1,3-thiazol-5-yl)methanone is COc1ccc2c(c1)[C@H]1OCC3(CCN(C(=O)c4cncs4)CC3)C[C@@H]1C(C)(C)O2.
What is the InChIKey of [(4aS,10bS)-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1,3-thiazol-5-yl)methanone?
The InChIKey is WGEDBMPLPUUYGT-FXAWDEMLSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-22(2)17-11-23(6-8-25(9-7-23)21(26)19-12-24-14-30-19)13-28-20(17)16-10-15(27-3)4-5-18(16)29-22/h4-5,10,12,14,17,20H,6-9,11,13H2,1-3H3/t17-,20+/m0/s1.
What are the key properties of [(4aS,10bS)-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1,3-thiazol-5-yl)methanone?
[(4aS,10bS)-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1,3-thiazol-5-yl)methanone has a molecular weight of 428.55 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,10bS)-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 110142671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).