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

C21H23N3O2S — CID 93184629

IUPAC(2S)-N-ethyl-1'-[(3-methylphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
SMILESCCNC(=O)N1CCS[C@@]12C(=O)N(Cc1cccc(C)c1)c1ccccc12
InChIInChI=1S/C21H23N3O2S/c1-3-22-20(26)24-11-12-27-21(24)17-9-4-5-10-18(17)23(19(21)25)14-16-8-6-7-15(2)13-16/h4-10,13H,3,11-12,14H2,1-2H3,(H,22,26)/t21-/m0/s1
InChIKeyNOKJDHQVAOGFTC-NRFANRHFSA-N
MW381.50 g/mol
LogP3.47
Rot. Bonds3

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

(2S)-N-ethyl-1'-[(3-methylphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide (PubChem CID 93184629) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is (2S)-N-ethyl-1'-[(3-methylphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide.

Molecular Properties

Compound Name(2S)-N-ethyl-1'-[(3-methylphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
PubChem CID93184629
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name(2S)-N-ethyl-1'-[(3-methylphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
SMILESCCNC(=O)N1CCS[C@@]12C(=O)N(Cc1cccc(C)c1)c1ccccc12
InChIInChI=1S/C21H23N3O2S/c1-3-22-20(26)24-11-12-27-21(24)17-9-4-5-10-18(17)23(19(21)25)14-16-8-6-7-15(2)13-16/h4-10,13H,3,11-12,14H2,1-2H3,(H,22,26)/t21-/m0/s1
InChIKeyNOKJDHQVAOGFTC-NRFANRHFSA-N
XLogP3.47
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-5'-methyl-1'-[(3-methylphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 46016456
(2R)-1'-[(3-methylphenyl)methyl]-2'-oxo-N-phenylspiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93184631
(2R)-1'-[(3-methylphenyl)methyl]-3-propanoylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186074
(2S)-1'-[(3,4-difluorophenyl)methyl]-N-[(3-methylphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93185599
(2R)-N-(3-fluorophenyl)-1'-[(3-methylphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93184644
(2S)-N-(3-methoxyphenyl)-1'-[(3-methylphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93184627
(2R)-5'-methoxy-1'-[(3-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93185380
1'-[(3-fluorophenyl)methyl]-N-(4-methylphenyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 46016414
1'-[(2,6-difluorophenyl)methyl]-N-(3-methylphenyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 46016666
(2R)-5'-fluoro-N-(3-methylphenyl)-1'-[(3-methylphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93185010
(2S)-5'-chloro-N-(3-methylphenyl)-1'-[(3-methylphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93185102
(2R)-N-cyclohexyl-5'-fluoro-1'-[(3-methylphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93185028

Frequently Asked Questions

What is the IUPAC name of (2S)-N-ethyl-1'-[(3-methylphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide?
The IUPAC name of (2S)-N-ethyl-1'-[(3-methylphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide (CID 93184629) is (2S)-N-ethyl-1'-[(3-methylphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide.
What is the SMILES notation for (2S)-N-ethyl-1'-[(3-methylphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide?
The canonical SMILES for (2S)-N-ethyl-1'-[(3-methylphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide is CCNC(=O)N1CCS[C@@]12C(=O)N(Cc1cccc(C)c1)c1ccccc12.
What is the InChIKey of (2S)-N-ethyl-1'-[(3-methylphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide?
The InChIKey is NOKJDHQVAOGFTC-NRFANRHFSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-3-22-20(26)24-11-12-27-21(24)17-9-4-5-10-18(17)23(19(21)25)14-16-8-6-7-15(2)13-16/h4-10,13H,3,11-12,14H2,1-2H3,(H,22,26)/t21-/m0/s1.
What are the key properties of (2S)-N-ethyl-1'-[(3-methylphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide?
(2S)-N-ethyl-1'-[(3-methylphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide has a molecular weight of 381.50 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-ethyl-1'-[(3-methylphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide is sourced from PubChem (CID 93184629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).