1'-benzyl-5-(4-methoxyphenyl)-5'-methyl-6'-propylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one

C27H27N3O2S — CID 24901471

IUPAC1'-benzyl-5-(4-methoxyphenyl)-5'-methyl-6'-propylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
SMILESCCCc1cc2c(cc1C)C1(NN=C(c3ccc(OC)cc3)S1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C27H27N3O2S/c1-4-8-21-16-24-23(15-18(21)2)27(26(31)30(24)17-19-9-6-5-7-10-19)29-28-25(33-27)20-11-13-22(32-3)14-12-20/h5-7,9-16,29H,4,8,17H2,1-3H3
InChIKeyZAMIHOYHZXTQJV-UHFFFAOYSA-N
MW457.60 g/mol
LogP5.35
Rot. Bonds6

About 1'-benzyl-5-(4-methoxyphenyl)-5'-methyl-6'-propylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one

1'-benzyl-5-(4-methoxyphenyl)-5'-methyl-6'-propylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one (PubChem CID 24901471) has the molecular formula C27H27N3O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is 1'-benzyl-5-(4-methoxyphenyl)-5'-methyl-6'-propylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-benzyl-5-(4-methoxyphenyl)-5'-methyl-6'-propylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
PubChem CID24901471
Molecular FormulaC27H27N3O2S
Molecular Weight457.60 g/mol
Exact Mass457.18
IUPAC Name1'-benzyl-5-(4-methoxyphenyl)-5'-methyl-6'-propylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
SMILESCCCc1cc2c(cc1C)C1(NN=C(c3ccc(OC)cc3)S1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C27H27N3O2S/c1-4-8-21-16-24-23(15-18(21)2)27(26(31)30(24)17-19-9-6-5-7-10-19)29-28-25(33-27)20-11-13-22(32-3)14-12-20/h5-7,9-16,29H,4,8,17H2,1-3H3
InChIKeyZAMIHOYHZXTQJV-UHFFFAOYSA-N
XLogP5.35
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_B(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1'-benzyl-5-(4-methoxyphenyl)-5'-methyl-6'-propylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
The IUPAC name of 1'-benzyl-5-(4-methoxyphenyl)-5'-methyl-6'-propylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one (CID 24901471) is 1'-benzyl-5-(4-methoxyphenyl)-5'-methyl-6'-propylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-benzyl-5-(4-methoxyphenyl)-5'-methyl-6'-propylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
The canonical SMILES for 1'-benzyl-5-(4-methoxyphenyl)-5'-methyl-6'-propylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one is CCCc1cc2c(cc1C)C1(NN=C(c3ccc(OC)cc3)S1)C(=O)N2Cc1ccccc1.
What is the InChIKey of 1'-benzyl-5-(4-methoxyphenyl)-5'-methyl-6'-propylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
The InChIKey is ZAMIHOYHZXTQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2S/c1-4-8-21-16-24-23(15-18(21)2)27(26(31)30(24)17-19-9-6-5-7-10-19)29-28-25(33-27)20-11-13-22(32-3)14-12-20/h5-7,9-16,29H,4,8,17H2,1-3H3.
What are the key properties of 1'-benzyl-5-(4-methoxyphenyl)-5'-methyl-6'-propylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
1'-benzyl-5-(4-methoxyphenyl)-5'-methyl-6'-propylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one has a molecular weight of 457.60 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzyl-5-(4-methoxyphenyl)-5'-methyl-6'-propylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one is sourced from PubChem (CID 24901471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).