1'-[(4-fluorophenyl)methyl]-5,5-dimethyl-N-[(3-methylphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide

C28H28FN3O2S — CID 46015144

IUPAC1'-[(4-fluorophenyl)methyl]-5,5-dimethyl-N-[(3-methylphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
SMILESCc1cccc(CNC(=O)N2CC(C)(C)SC23C(=O)N(Cc2ccc(F)cc2)c2ccccc23)c1
InChIInChI=1S/C28H28FN3O2S/c1-19-7-6-8-21(15-19)16-30-26(34)32-18-27(2,3)35-28(32)23-9-4-5-10-24(23)31(25(28)33)17-20-11-13-22(29)14-12-20/h4-15H,16-18H2,1-3H3,(H,30,34)
InChIKeyFESTUSMKAYBDQC-UHFFFAOYSA-N
MW489.62 g/mol
LogP5.57
Rot. Bonds4

About 1'-[(4-fluorophenyl)methyl]-5,5-dimethyl-N-[(3-methylphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide

1'-[(4-fluorophenyl)methyl]-5,5-dimethyl-N-[(3-methylphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide (PubChem CID 46015144) has the molecular formula C28H28FN3O2S and a molecular weight of 489.62 g/mol. Its IUPAC name is 1'-[(4-fluorophenyl)methyl]-5,5-dimethyl-N-[(3-methylphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide.

Molecular Properties

Compound Name1'-[(4-fluorophenyl)methyl]-5,5-dimethyl-N-[(3-methylphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
PubChem CID46015144
Molecular FormulaC28H28FN3O2S
Molecular Weight489.62 g/mol
Exact Mass489.19
IUPAC Name1'-[(4-fluorophenyl)methyl]-5,5-dimethyl-N-[(3-methylphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
SMILESCc1cccc(CNC(=O)N2CC(C)(C)SC23C(=O)N(Cc2ccc(F)cc2)c2ccccc23)c1
InChIInChI=1S/C28H28FN3O2S/c1-19-7-6-8-21(15-19)16-30-26(34)32-18-27(2,3)35-28(32)23-9-4-5-10-24(23)31(25(28)33)17-20-11-13-22(29)14-12-20/h4-15H,16-18H2,1-3H3,(H,30,34)
InChIKeyFESTUSMKAYBDQC-UHFFFAOYSA-N
XLogP5.57
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-fluorophenyl)-1'-[(4-fluorophenyl)methyl]-5,5-dimethyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 46015152
1'-benzyl-5,5-dimethyl-N-(3-methylphenyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 46015157
(2R)-1'-[(4-fluorophenyl)methyl]-5,5-dimethyl-2'-oxo-N-phenylspiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93180305
1'-[(4-fluorophenyl)methyl]-5,5-dimethyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46015290
1'-benzyl-N-(3-fluorophenyl)-5,5-dimethyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 46015159
1'-benzyl-3-(4-fluorobenzoyl)-5,5-dimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46015298
(2R)-3-(2-fluorobenzoyl)-1'-[(4-fluorophenyl)methyl]-5,5-dimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93180917
(2S)-1'-[(3,4-difluorophenyl)methyl]-N-[(3-methylphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93185599
(2S)-3-(2-fluorobenzoyl)-1'-[(4-fluorophenyl)methyl]-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93181091
1'-benzyl-5,5-dimethyl-2'-oxo-N-phenylspiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 46015155
3-(cyclobutanecarbonyl)-1'-[(4-fluorophenyl)methyl]-5,5-dimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46015286
(2R)-3-(cyclobutanecarbonyl)-1'-[(4-fluorophenyl)methyl]-5,5-dimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93180893

Frequently Asked Questions

What is the IUPAC name of 1'-[(4-fluorophenyl)methyl]-5,5-dimethyl-N-[(3-methylphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide?
The IUPAC name of 1'-[(4-fluorophenyl)methyl]-5,5-dimethyl-N-[(3-methylphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide (CID 46015144) is 1'-[(4-fluorophenyl)methyl]-5,5-dimethyl-N-[(3-methylphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide.
What is the SMILES notation for 1'-[(4-fluorophenyl)methyl]-5,5-dimethyl-N-[(3-methylphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide?
The canonical SMILES for 1'-[(4-fluorophenyl)methyl]-5,5-dimethyl-N-[(3-methylphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide is Cc1cccc(CNC(=O)N2CC(C)(C)SC23C(=O)N(Cc2ccc(F)cc2)c2ccccc23)c1.
What is the InChIKey of 1'-[(4-fluorophenyl)methyl]-5,5-dimethyl-N-[(3-methylphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide?
The InChIKey is FESTUSMKAYBDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O2S/c1-19-7-6-8-21(15-19)16-30-26(34)32-18-27(2,3)35-28(32)23-9-4-5-10-24(23)31(25(28)33)17-20-11-13-22(29)14-12-20/h4-15H,16-18H2,1-3H3,(H,30,34).
What are the key properties of 1'-[(4-fluorophenyl)methyl]-5,5-dimethyl-N-[(3-methylphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide?
1'-[(4-fluorophenyl)methyl]-5,5-dimethyl-N-[(3-methylphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide has a molecular weight of 489.62 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(4-fluorophenyl)methyl]-5,5-dimethyl-N-[(3-methylphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide is sourced from PubChem (CID 46015144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).