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

C25H27F2N3O2S — CID 93185750

IUPAC(2S)-N-cyclohexyl-1'-[(3,4-difluorophenyl)methyl]-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
SMILESCc1ccc2c(c1)[C@]1(SCCN1C(=O)NC1CCCCC1)C(=O)N2Cc1ccc(F)c(F)c1
InChIInChI=1S/C25H27F2N3O2S/c1-16-7-10-22-19(13-16)25(23(31)29(22)15-17-8-9-20(26)21(27)14-17)30(11-12-33-25)24(32)28-18-5-3-2-4-6-18/h7-10,13-14,18H,2-6,11-12,15H2,1H3,(H,28,32)/t25-/m0/s1
InChIKeyVANFWWAHOZXLDN-VWLOTQADSA-N
MW471.57 g/mol
LogP5.06
Rot. Bonds3

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

(2S)-N-cyclohexyl-1'-[(3,4-difluorophenyl)methyl]-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide (PubChem CID 93185750) has the molecular formula C25H27F2N3O2S and a molecular weight of 471.57 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-1'-[(3,4-difluorophenyl)methyl]-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-1'-[(3,4-difluorophenyl)methyl]-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
PubChem CID93185750
Molecular FormulaC25H27F2N3O2S
Molecular Weight471.57 g/mol
Exact Mass471.18
IUPAC Name(2S)-N-cyclohexyl-1'-[(3,4-difluorophenyl)methyl]-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
SMILESCc1ccc2c(c1)[C@]1(SCCN1C(=O)NC1CCCCC1)C(=O)N2Cc1ccc(F)c(F)c1
InChIInChI=1S/C25H27F2N3O2S/c1-16-7-10-22-19(13-16)25(23(31)29(22)15-17-8-9-20(26)21(27)14-17)30(11-12-33-25)24(32)28-18-5-3-2-4-6-18/h7-10,13-14,18H,2-6,11-12,15H2,1H3,(H,28,32)/t25-/m0/s1
InChIKeyVANFWWAHOZXLDN-VWLOTQADSA-N
XLogP5.06
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.57
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-cyclohexyl-5'-fluoro-1'-[(3-methylphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93185028
N-cyclohexyl-1'-[(2,4-difluorophenyl)methyl]-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 46016709
(2S)-1'-[(3,4-difluorophenyl)methyl]-5'-methyl-3-propanoylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93187358
(2S)-1'-[(3,4-difluorophenyl)methyl]-5'-methyl-N-(3-methylphenyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93185730
1'-[(3,4-difluorophenyl)methyl]-5'-methyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46017335
N-(3-chlorophenyl)-1'-[(3,4-difluorophenyl)methyl]-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 46016712
(2R)-3-(4-chlorobenzoyl)-1'-[(3,4-difluorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93187367
(2S)-1'-[(3,4-difluorophenyl)methyl]-N-[(3-methylphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93185599
1'-[(3,4-difluorophenyl)methyl]-3-(3-methoxybenzoyl)-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46017343
N-ethyl-5'-methyl-1'-[(3-methylphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 46016456
3-(cyclobutanecarbonyl)-1'-[(3,4-difluorophenyl)methyl]-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46017410
N-cyclohexyl-1'-[(2,4-difluorophenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 46016679

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-1'-[(3,4-difluorophenyl)methyl]-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide?
The IUPAC name of (2S)-N-cyclohexyl-1'-[(3,4-difluorophenyl)methyl]-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide (CID 93185750) is (2S)-N-cyclohexyl-1'-[(3,4-difluorophenyl)methyl]-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide.
What is the SMILES notation for (2S)-N-cyclohexyl-1'-[(3,4-difluorophenyl)methyl]-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide?
The canonical SMILES for (2S)-N-cyclohexyl-1'-[(3,4-difluorophenyl)methyl]-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide is Cc1ccc2c(c1)[C@]1(SCCN1C(=O)NC1CCCCC1)C(=O)N2Cc1ccc(F)c(F)c1.
What is the InChIKey of (2S)-N-cyclohexyl-1'-[(3,4-difluorophenyl)methyl]-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide?
The InChIKey is VANFWWAHOZXLDN-VWLOTQADSA-N. The full InChI is InChI=1S/C25H27F2N3O2S/c1-16-7-10-22-19(13-16)25(23(31)29(22)15-17-8-9-20(26)21(27)14-17)30(11-12-33-25)24(32)28-18-5-3-2-4-6-18/h7-10,13-14,18H,2-6,11-12,15H2,1H3,(H,28,32)/t25-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-1'-[(3,4-difluorophenyl)methyl]-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide?
(2S)-N-cyclohexyl-1'-[(3,4-difluorophenyl)methyl]-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide has a molecular weight of 471.57 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-1'-[(3,4-difluorophenyl)methyl]-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide is sourced from PubChem (CID 93185750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).