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

C25H27F2N3O2S — CID 46016709

IUPACN-cyclohexyl-1'-[(2,4-difluorophenyl)methyl]-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
SMILESCc1ccc2c(c1)C1(SCCN1C(=O)NC1CCCCC1)C(=O)N2Cc1ccc(F)cc1F
InChIInChI=1S/C25H27F2N3O2S/c1-16-7-10-22-20(13-16)25(23(31)29(22)15-17-8-9-18(26)14-21(17)27)30(11-12-33-25)24(32)28-19-5-3-2-4-6-19/h7-10,13-14,19H,2-6,11-12,15H2,1H3,(H,28,32)
InChIKeyVDFWCYAGQVHOHA-UHFFFAOYSA-N
MW471.57 g/mol
LogP5.06
Rot. Bonds3

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

N-cyclohexyl-1'-[(2,4-difluorophenyl)methyl]-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide (PubChem CID 46016709) has the molecular formula C25H27F2N3O2S and a molecular weight of 471.57 g/mol. Its IUPAC name is N-cyclohexyl-1'-[(2,4-difluorophenyl)methyl]-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-1'-[(2,4-difluorophenyl)methyl]-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
PubChem CID46016709
Molecular FormulaC25H27F2N3O2S
Molecular Weight471.57 g/mol
Exact Mass471.18
IUPAC NameN-cyclohexyl-1'-[(2,4-difluorophenyl)methyl]-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
SMILESCc1ccc2c(c1)C1(SCCN1C(=O)NC1CCCCC1)C(=O)N2Cc1ccc(F)cc1F
InChIInChI=1S/C25H27F2N3O2S/c1-16-7-10-22-20(13-16)25(23(31)29(22)15-17-8-9-18(26)14-21(17)27)30(11-12-33-25)24(32)28-19-5-3-2-4-6-19/h7-10,13-14,19H,2-6,11-12,15H2,1H3,(H,28,32)
InChIKeyVDFWCYAGQVHOHA-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-1'-[(2,4-difluorophenyl)methyl]-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide?
The IUPAC name of N-cyclohexyl-1'-[(2,4-difluorophenyl)methyl]-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide (CID 46016709) is N-cyclohexyl-1'-[(2,4-difluorophenyl)methyl]-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide.
What is the SMILES notation for N-cyclohexyl-1'-[(2,4-difluorophenyl)methyl]-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide?
The canonical SMILES for N-cyclohexyl-1'-[(2,4-difluorophenyl)methyl]-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide is Cc1ccc2c(c1)C1(SCCN1C(=O)NC1CCCCC1)C(=O)N2Cc1ccc(F)cc1F.
What is the InChIKey of N-cyclohexyl-1'-[(2,4-difluorophenyl)methyl]-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide?
The InChIKey is VDFWCYAGQVHOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N3O2S/c1-16-7-10-22-20(13-16)25(23(31)29(22)15-17-8-9-18(26)14-21(17)27)30(11-12-33-25)24(32)28-19-5-3-2-4-6-19/h7-10,13-14,19H,2-6,11-12,15H2,1H3,(H,28,32).
What are the key properties of N-cyclohexyl-1'-[(2,4-difluorophenyl)methyl]-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide?
N-cyclohexyl-1'-[(2,4-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 N-cyclohexyl-1'-[(2,4-difluorophenyl)methyl]-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide is sourced from PubChem (CID 46016709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).