(2S)-1'-benzyl-5'-chloro-N-(3,4-dimethylphenyl)-5,5-dimethyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide

C28H28ClN3O2S — CID 93181946

IUPAC(2S)-1'-benzyl-5'-chloro-N-(3,4-dimethylphenyl)-5,5-dimethyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
SMILESCc1ccc(NC(=O)N2CC(C)(C)S[C@@]23C(=O)N(Cc2ccccc2)c2ccc(Cl)cc23)cc1C
InChIInChI=1S/C28H28ClN3O2S/c1-18-10-12-22(14-19(18)2)30-26(34)32-17-27(3,4)35-28(32)23-15-21(29)11-13-24(23)31(25(28)33)16-20-8-6-5-7-9-20/h5-15H,16-17H2,1-4H3,(H,30,34)/t28-/m0/s1
InChIKeyDGQYIIDWKMKTFO-NDEPHWFRSA-N
MW506.07 g/mol
LogP6.72
Rot. Bonds3

About (2S)-1'-benzyl-5'-chloro-N-(3,4-dimethylphenyl)-5,5-dimethyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide

(2S)-1'-benzyl-5'-chloro-N-(3,4-dimethylphenyl)-5,5-dimethyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide (PubChem CID 93181946) has the molecular formula C28H28ClN3O2S and a molecular weight of 506.07 g/mol. Its IUPAC name is (2S)-1'-benzyl-5'-chloro-N-(3,4-dimethylphenyl)-5,5-dimethyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide.

Molecular Properties

Compound Name(2S)-1'-benzyl-5'-chloro-N-(3,4-dimethylphenyl)-5,5-dimethyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
PubChem CID93181946
Molecular FormulaC28H28ClN3O2S
Molecular Weight506.07 g/mol
Exact Mass505.16
IUPAC Name(2S)-1'-benzyl-5'-chloro-N-(3,4-dimethylphenyl)-5,5-dimethyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
SMILESCc1ccc(NC(=O)N2CC(C)(C)S[C@@]23C(=O)N(Cc2ccccc2)c2ccc(Cl)cc23)cc1C
InChIInChI=1S/C28H28ClN3O2S/c1-18-10-12-22(14-19(18)2)30-26(34)32-17-27(3,4)35-28(32)23-15-21(29)11-13-24(23)31(25(28)33)16-20-8-6-5-7-9-20/h5-15H,16-17H2,1-4H3,(H,30,34)/t28-/m0/s1
InChIKeyDGQYIIDWKMKTFO-NDEPHWFRSA-N
XLogP6.72
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.07
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1'-benzyl-5,5-dimethyl-2'-oxo-N-phenylspiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 46015155
1'-benzyl-5,5-dimethyl-N-(3-methylphenyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 46015157
1'-benzyl-N-(3-fluorophenyl)-5,5-dimethyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 46015159
(2S)-1'-benzyl-5'-chloro-3-(4-fluorobenzoyl)-5,5-dimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93181772
(2S)-5'-chloro-5,5-dimethyl-1'-[(2-methylphenyl)methyl]-2'-oxo-N-propan-2-ylspiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93181964
1'-benzyl-3-(3-chlorobenzoyl)-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46015206
(2S)-N-(3-chlorophenyl)-1'-ethyl-5,5-dimethyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93180395
N-(4-fluorophenyl)-1'-[(4-fluorophenyl)methyl]-5,5-dimethyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 46015152
(2R)-1'-[(4-fluorophenyl)methyl]-5,5-dimethyl-2'-oxo-N-phenylspiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93180305
(2R)-1'-benzyl-5,5,5'-trimethyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93180538
(2S)-5,5-dimethyl-N-(4-methylphenyl)-1'-[(2-methylphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93180444
1'-ethyl-5'-fluoro-5,5-dimethyl-2'-oxo-N-phenylspiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 46015085

Frequently Asked Questions

What is the IUPAC name of (2S)-1'-benzyl-5'-chloro-N-(3,4-dimethylphenyl)-5,5-dimethyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide?
The IUPAC name of (2S)-1'-benzyl-5'-chloro-N-(3,4-dimethylphenyl)-5,5-dimethyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide (CID 93181946) is (2S)-1'-benzyl-5'-chloro-N-(3,4-dimethylphenyl)-5,5-dimethyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide.
What is the SMILES notation for (2S)-1'-benzyl-5'-chloro-N-(3,4-dimethylphenyl)-5,5-dimethyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide?
The canonical SMILES for (2S)-1'-benzyl-5'-chloro-N-(3,4-dimethylphenyl)-5,5-dimethyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide is Cc1ccc(NC(=O)N2CC(C)(C)S[C@@]23C(=O)N(Cc2ccccc2)c2ccc(Cl)cc23)cc1C.
What is the InChIKey of (2S)-1'-benzyl-5'-chloro-N-(3,4-dimethylphenyl)-5,5-dimethyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide?
The InChIKey is DGQYIIDWKMKTFO-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H28ClN3O2S/c1-18-10-12-22(14-19(18)2)30-26(34)32-17-27(3,4)35-28(32)23-15-21(29)11-13-24(23)31(25(28)33)16-20-8-6-5-7-9-20/h5-15H,16-17H2,1-4H3,(H,30,34)/t28-/m0/s1.
What are the key properties of (2S)-1'-benzyl-5'-chloro-N-(3,4-dimethylphenyl)-5,5-dimethyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide?
(2S)-1'-benzyl-5'-chloro-N-(3,4-dimethylphenyl)-5,5-dimethyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide has a molecular weight of 506.07 g/mol, XLogP of 6.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1'-benzyl-5'-chloro-N-(3,4-dimethylphenyl)-5,5-dimethyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide is sourced from PubChem (CID 93181946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).