(2S)-5'-methoxy-N-[(3-methylphenyl)methyl]-2'-oxo-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide

C28H26F3N3O3S — CID 98423693

IUPAC(2S)-5'-methoxy-N-[(3-methylphenyl)methyl]-2'-oxo-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
SMILESCOc1ccc2c(c1)[C@]1(SCCN1C(=O)NCc1cccc(C)c1)C(=O)N2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H26F3N3O3S/c1-18-4-3-5-20(14-18)16-32-26(36)34-12-13-38-27(34)23-15-22(37-2)10-11-24(23)33(25(27)35)17-19-6-8-21(9-7-19)28(29,30)31/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,32,36)/t27-/m0/s1
InChIKeyNXKZBILWHFNWOF-MHZLTWQESA-N
MW541.60 g/mol
LogP5.68
Rot. Bonds5

About (2S)-5'-methoxy-N-[(3-methylphenyl)methyl]-2'-oxo-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide

(2S)-5'-methoxy-N-[(3-methylphenyl)methyl]-2'-oxo-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide (PubChem CID 98423693) has the molecular formula C28H26F3N3O3S and a molecular weight of 541.60 g/mol. Its IUPAC name is (2S)-5'-methoxy-N-[(3-methylphenyl)methyl]-2'-oxo-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide.

Molecular Properties

Compound Name(2S)-5'-methoxy-N-[(3-methylphenyl)methyl]-2'-oxo-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
PubChem CID98423693
Molecular FormulaC28H26F3N3O3S
Molecular Weight541.60 g/mol
Exact Mass541.16
IUPAC Name(2S)-5'-methoxy-N-[(3-methylphenyl)methyl]-2'-oxo-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
SMILESCOc1ccc2c(c1)[C@]1(SCCN1C(=O)NCc1cccc(C)c1)C(=O)N2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H26F3N3O3S/c1-18-4-3-5-20(14-18)16-32-26(36)34-12-13-38-27(34)23-15-22(37-2)10-11-24(23)33(25(27)35)17-19-6-8-21(9-7-19)28(29,30)31/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,32,36)/t27-/m0/s1
InChIKeyNXKZBILWHFNWOF-MHZLTWQESA-N
XLogP5.68
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.60
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-5'-methoxy-1'-[(3-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93185380
(2R)-5'-methoxy-N-(3-methoxyphenyl)-2'-oxo-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 98423680
(2S)-5'-methoxy-1'-[(2-methylphenyl)methyl]-N-[(3-methylphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93185234
5'-methoxy-N-(4-methylphenyl)-2'-oxo-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 42839148
N-(4-fluorophenyl)-5'-methoxy-2'-oxo-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 46016547
(2S)-N-(3,4-dimethylphenyl)-5'-methoxy-2'-oxo-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 98423659
5'-methoxy-3-(4-methoxybenzoyl)-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46017071
(2R)-N-benzyl-5'-methoxy-1'-[(3-methoxyphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93185406
5'-methoxy-N-(4-methylphenyl)-2'-oxo-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 42839161
(2R)-3-(3-fluorobenzoyl)-5'-methoxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186815
(2R)-3-(3-chlorobenzoyl)-5'-methoxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 98423654
(2S)-3-(cyclopentanecarbonyl)-5'-methoxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186818

Frequently Asked Questions

What is the IUPAC name of (2S)-5'-methoxy-N-[(3-methylphenyl)methyl]-2'-oxo-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide?
The IUPAC name of (2S)-5'-methoxy-N-[(3-methylphenyl)methyl]-2'-oxo-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide (CID 98423693) is (2S)-5'-methoxy-N-[(3-methylphenyl)methyl]-2'-oxo-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide.
What is the SMILES notation for (2S)-5'-methoxy-N-[(3-methylphenyl)methyl]-2'-oxo-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide?
The canonical SMILES for (2S)-5'-methoxy-N-[(3-methylphenyl)methyl]-2'-oxo-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide is COc1ccc2c(c1)[C@]1(SCCN1C(=O)NCc1cccc(C)c1)C(=O)N2Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-5'-methoxy-N-[(3-methylphenyl)methyl]-2'-oxo-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide?
The InChIKey is NXKZBILWHFNWOF-MHZLTWQESA-N. The full InChI is InChI=1S/C28H26F3N3O3S/c1-18-4-3-5-20(14-18)16-32-26(36)34-12-13-38-27(34)23-15-22(37-2)10-11-24(23)33(25(27)35)17-19-6-8-21(9-7-19)28(29,30)31/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,32,36)/t27-/m0/s1.
What are the key properties of (2S)-5'-methoxy-N-[(3-methylphenyl)methyl]-2'-oxo-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide?
(2S)-5'-methoxy-N-[(3-methylphenyl)methyl]-2'-oxo-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide has a molecular weight of 541.60 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5'-methoxy-N-[(3-methylphenyl)methyl]-2'-oxo-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide is sourced from PubChem (CID 98423693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).