(2S)-1'-[(2,4-difluorophenyl)methyl]-N-ethyl-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide

C21H21F2N3O2S — CID 93185679

IUPAC(2S)-1'-[(2,4-difluorophenyl)methyl]-N-ethyl-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
SMILESCCNC(=O)N1CCS[C@@]12C(=O)N(Cc1ccc(F)cc1F)c1ccc(C)cc12
InChIInChI=1S/C21H21F2N3O2S/c1-3-24-20(28)26-8-9-29-21(26)16-10-13(2)4-7-18(16)25(19(21)27)12-14-5-6-15(22)11-17(14)23/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,24,28)/t21-/m0/s1
InChIKeyGSYABBSWYOKDIK-NRFANRHFSA-N
MW417.48 g/mol
LogP3.75
Rot. Bonds3

About (2S)-1'-[(2,4-difluorophenyl)methyl]-N-ethyl-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide

(2S)-1'-[(2,4-difluorophenyl)methyl]-N-ethyl-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide (PubChem CID 93185679) has the molecular formula C21H21F2N3O2S and a molecular weight of 417.48 g/mol. Its IUPAC name is (2S)-1'-[(2,4-difluorophenyl)methyl]-N-ethyl-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide.

Molecular Properties

Compound Name(2S)-1'-[(2,4-difluorophenyl)methyl]-N-ethyl-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
PubChem CID93185679
Molecular FormulaC21H21F2N3O2S
Molecular Weight417.48 g/mol
Exact Mass417.13
IUPAC Name(2S)-1'-[(2,4-difluorophenyl)methyl]-N-ethyl-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
SMILESCCNC(=O)N1CCS[C@@]12C(=O)N(Cc1ccc(F)cc1F)c1ccc(C)cc12
InChIInChI=1S/C21H21F2N3O2S/c1-3-24-20(28)26-8-9-29-21(26)16-10-13(2)4-7-18(16)25(19(21)27)12-14-5-6-15(22)11-17(14)23/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,24,28)/t21-/m0/s1
InChIKeyGSYABBSWYOKDIK-NRFANRHFSA-N
XLogP3.75
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclohexyl-1'-[(2,4-difluorophenyl)methyl]-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 46016709
1'-[(2,4-difluorophenyl)methyl]-5'-methyl-N-(3-methylphenyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 46016705
N-ethyl-5'-methyl-1'-[(3-methylphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 46016456
N-(4-fluorophenyl)-1'-[(2-fluorophenyl)methyl]-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 46016441
1'-[(2,4-difluorophenyl)methyl]-5'-fluoro-3-propanoylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 42839230
1'-[(2-fluorophenyl)methyl]-5'-methyl-2'-oxo-N-prop-2-enylspiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 46016440
1'-[(2,4-difluorophenyl)methyl]-N-(3-methylphenyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 46016675
(2S)-1'-[(2-fluorophenyl)methyl]-5'-methyl-3-propanoylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186236
1'-[(2,6-difluorophenyl)methyl]-N-ethyl-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 46016737
(2R)-1'-[(2,6-difluorophenyl)methyl]-3-(4-fluorobenzoyl)-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93187290
(2S)-N-ethyl-1'-[(3-methylphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93184629
(2S)-1'-[(2-fluorophenyl)methyl]-N-(3-methoxyphenyl)-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93184746

Frequently Asked Questions

What is the IUPAC name of (2S)-1'-[(2,4-difluorophenyl)methyl]-N-ethyl-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide?
The IUPAC name of (2S)-1'-[(2,4-difluorophenyl)methyl]-N-ethyl-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide (CID 93185679) is (2S)-1'-[(2,4-difluorophenyl)methyl]-N-ethyl-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide.
What is the SMILES notation for (2S)-1'-[(2,4-difluorophenyl)methyl]-N-ethyl-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide?
The canonical SMILES for (2S)-1'-[(2,4-difluorophenyl)methyl]-N-ethyl-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide is CCNC(=O)N1CCS[C@@]12C(=O)N(Cc1ccc(F)cc1F)c1ccc(C)cc12.
What is the InChIKey of (2S)-1'-[(2,4-difluorophenyl)methyl]-N-ethyl-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide?
The InChIKey is GSYABBSWYOKDIK-NRFANRHFSA-N. The full InChI is InChI=1S/C21H21F2N3O2S/c1-3-24-20(28)26-8-9-29-21(26)16-10-13(2)4-7-18(16)25(19(21)27)12-14-5-6-15(22)11-17(14)23/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,24,28)/t21-/m0/s1.
What are the key properties of (2S)-1'-[(2,4-difluorophenyl)methyl]-N-ethyl-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide?
(2S)-1'-[(2,4-difluorophenyl)methyl]-N-ethyl-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide has a molecular weight of 417.48 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1'-[(2,4-difluorophenyl)methyl]-N-ethyl-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide is sourced from PubChem (CID 93185679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).