(1R,2S)-6-[(S)-hydroxy(phenyl)methyl]-2-methyl-1-phenyl-N-(1,3,4-thiadiazol-2-yl)-1,3-dihydroindene-2-carboxamide

C26H23N3O2S — CID 69041278

IUPAC(1R,2S)-6-[(S)-hydroxy(phenyl)methyl]-2-methyl-1-phenyl-N-(1,3,4-thiadiazol-2-yl)-1,3-dihydroindene-2-carboxamide
SMILESC[C@]1(C(=O)Nc2nncs2)Cc2ccc([C@@H](O)c3ccccc3)cc2[C@H]1c1ccccc1
InChIInChI=1S/C26H23N3O2S/c1-26(24(31)28-25-29-27-16-32-25)15-20-13-12-19(23(30)18-10-6-3-7-11-18)14-21(20)22(26)17-8-4-2-5-9-17/h2-14,16,22-23,30H,15H2,1H3,(H,28,29,31)/t22-,23+,26+/m1/s1
InChIKeyVAOJLWINQMKMCN-UMFSSWHCSA-N
MW441.56 g/mol
LogP4.95
Rot. Bonds5

About (1R,2S)-6-[(S)-hydroxy(phenyl)methyl]-2-methyl-1-phenyl-N-(1,3,4-thiadiazol-2-yl)-1,3-dihydroindene-2-carboxamide

(1R,2S)-6-[(S)-hydroxy(phenyl)methyl]-2-methyl-1-phenyl-N-(1,3,4-thiadiazol-2-yl)-1,3-dihydroindene-2-carboxamide (PubChem CID 69041278) has the molecular formula C26H23N3O2S and a molecular weight of 441.56 g/mol. Its IUPAC name is (1R,2S)-6-[(S)-hydroxy(phenyl)methyl]-2-methyl-1-phenyl-N-(1,3,4-thiadiazol-2-yl)-1,3-dihydroindene-2-carboxamide.

Molecular Properties

Compound Name(1R,2S)-6-[(S)-hydroxy(phenyl)methyl]-2-methyl-1-phenyl-N-(1,3,4-thiadiazol-2-yl)-1,3-dihydroindene-2-carboxamide
PubChem CID69041278
Molecular FormulaC26H23N3O2S
Molecular Weight441.56 g/mol
Exact Mass441.15
IUPAC Name(1R,2S)-6-[(S)-hydroxy(phenyl)methyl]-2-methyl-1-phenyl-N-(1,3,4-thiadiazol-2-yl)-1,3-dihydroindene-2-carboxamide
SMILESC[C@]1(C(=O)Nc2nncs2)Cc2ccc([C@@H](O)c3ccccc3)cc2[C@H]1c1ccccc1
InChIInChI=1S/C26H23N3O2S/c1-26(24(31)28-25-29-27-16-32-25)15-20-13-12-19(23(30)18-10-6-3-7-11-18)14-21(20)22(26)17-8-4-2-5-9-17/h2-14,16,22-23,30H,15H2,1H3,(H,28,29,31)/t22-,23+,26+/m1/s1
InChIKeyVAOJLWINQMKMCN-UMFSSWHCSA-N
XLogP4.95
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-6-[(S)-hydroxy(phenyl)methyl]-2-methyl-1-phenyl-N-(1,3,4-thiadiazol-2-yl)-1,3-dihydroindene-2-carboxamide?
The IUPAC name of (1R,2S)-6-[(S)-hydroxy(phenyl)methyl]-2-methyl-1-phenyl-N-(1,3,4-thiadiazol-2-yl)-1,3-dihydroindene-2-carboxamide (CID 69041278) is (1R,2S)-6-[(S)-hydroxy(phenyl)methyl]-2-methyl-1-phenyl-N-(1,3,4-thiadiazol-2-yl)-1,3-dihydroindene-2-carboxamide.
What is the SMILES notation for (1R,2S)-6-[(S)-hydroxy(phenyl)methyl]-2-methyl-1-phenyl-N-(1,3,4-thiadiazol-2-yl)-1,3-dihydroindene-2-carboxamide?
The canonical SMILES for (1R,2S)-6-[(S)-hydroxy(phenyl)methyl]-2-methyl-1-phenyl-N-(1,3,4-thiadiazol-2-yl)-1,3-dihydroindene-2-carboxamide is C[C@]1(C(=O)Nc2nncs2)Cc2ccc([C@@H](O)c3ccccc3)cc2[C@H]1c1ccccc1.
What is the InChIKey of (1R,2S)-6-[(S)-hydroxy(phenyl)methyl]-2-methyl-1-phenyl-N-(1,3,4-thiadiazol-2-yl)-1,3-dihydroindene-2-carboxamide?
The InChIKey is VAOJLWINQMKMCN-UMFSSWHCSA-N. The full InChI is InChI=1S/C26H23N3O2S/c1-26(24(31)28-25-29-27-16-32-25)15-20-13-12-19(23(30)18-10-6-3-7-11-18)14-21(20)22(26)17-8-4-2-5-9-17/h2-14,16,22-23,30H,15H2,1H3,(H,28,29,31)/t22-,23+,26+/m1/s1.
What are the key properties of (1R,2S)-6-[(S)-hydroxy(phenyl)methyl]-2-methyl-1-phenyl-N-(1,3,4-thiadiazol-2-yl)-1,3-dihydroindene-2-carboxamide?
(1R,2S)-6-[(S)-hydroxy(phenyl)methyl]-2-methyl-1-phenyl-N-(1,3,4-thiadiazol-2-yl)-1,3-dihydroindene-2-carboxamide has a molecular weight of 441.56 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-6-[(S)-hydroxy(phenyl)methyl]-2-methyl-1-phenyl-N-(1,3,4-thiadiazol-2-yl)-1,3-dihydroindene-2-carboxamide is sourced from PubChem (CID 69041278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).