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

C27H26FN3O3S — CID 46016603

IUPACN-(3,4-dimethylphenyl)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
SMILESCOc1ccc2c(c1)C1(SCCN1C(=O)Nc1ccc(C)c(C)c1)C(=O)N2Cc1cccc(F)c1
InChIInChI=1S/C27H26FN3O3S/c1-17-7-8-21(13-18(17)2)29-26(33)31-11-12-35-27(31)23-15-22(34-3)9-10-24(23)30(25(27)32)16-19-5-4-6-20(28)14-19/h4-10,13-15H,11-12,16H2,1-3H3,(H,29,33)
InChIKeyVAUCRHWDTCAYDQ-UHFFFAOYSA-N
MW491.59 g/mol
LogP5.43
Rot. Bonds4

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

N-(3,4-dimethylphenyl)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide (PubChem CID 46016603) has the molecular formula C27H26FN3O3S and a molecular weight of 491.59 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
PubChem CID46016603
Molecular FormulaC27H26FN3O3S
Molecular Weight491.59 g/mol
Exact Mass491.17
IUPAC NameN-(3,4-dimethylphenyl)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
SMILESCOc1ccc2c(c1)C1(SCCN1C(=O)Nc1ccc(C)c(C)c1)C(=O)N2Cc1cccc(F)c1
InChIInChI=1S/C27H26FN3O3S/c1-17-7-8-21(13-18(17)2)29-26(33)31-11-12-35-27(31)23-15-22(34-3)9-10-24(23)30(25(27)32)16-19-5-4-6-20(28)14-19/h4-10,13-15H,11-12,16H2,1-3H3,(H,29,33)
InChIKeyVAUCRHWDTCAYDQ-UHFFFAOYSA-N
XLogP5.43
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-2'-oxo-N-phenylspiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93185302
(2S)-N-(3-chlorophenyl)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93185308
(2R)-5'-fluoro-N-(4-methoxyphenyl)-1'-[(3-methylphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93184993
(2S)-N-(3-chloro-4-methylphenyl)-5'-methoxy-1'-[(3-methoxyphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93185400
(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
(2S)-1'-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93185897
(2R)-N-(3,4-dimethylphenyl)-5'-fluoro-1'-[(4-fluorophenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93184958
(2S)-1'-[(3,4-difluorophenyl)methyl]-5'-methoxy-N-(3-methoxyphenyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93185874
5'-methoxy-N-(4-methylphenyl)-2'-oxo-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 42839161
(2S)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-3-(2-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93187023
(2S)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-3-(2-methylpropanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186997
(2R)-5'-fluoro-N-(3-methylphenyl)-1'-[(3-methylphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93185010

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide (CID 46016603) is N-(3,4-dimethylphenyl)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide is COc1ccc2c(c1)C1(SCCN1C(=O)Nc1ccc(C)c(C)c1)C(=O)N2Cc1cccc(F)c1.
What is the InChIKey of N-(3,4-dimethylphenyl)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide?
The InChIKey is VAUCRHWDTCAYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3S/c1-17-7-8-21(13-18(17)2)29-26(33)31-11-12-35-27(31)23-15-22(34-3)9-10-24(23)30(25(27)32)16-19-5-4-6-20(28)14-19/h4-10,13-15H,11-12,16H2,1-3H3,(H,29,33).
What are the key properties of N-(3,4-dimethylphenyl)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide?
N-(3,4-dimethylphenyl)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide has a molecular weight of 491.59 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide is sourced from PubChem (CID 46016603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).