(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[[4-(thiadiazol-4-yl)phenyl]methyl]piperazine-2,5-dione

C26H28N4O2S — CID 11655550

IUPAC(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[[4-(thiadiazol-4-yl)phenyl]methyl]piperazine-2,5-dione
SMILESCC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1Cc1ccc(-c2csnn2)cc1
InChIInChI=1S/C26H28N4O2S/c1-16(2)11-23-25(31)27-24(21-12-19-5-3-4-6-20(19)13-21)26(32)30(23)14-17-7-9-18(10-8-17)22-15-33-29-28-22/h3-10,15-16,21,23-24H,11-14H2,1-2H3,(H,27,31)/t23-,24-/m1/s1
InChIKeyLAGAKSHECLTQBS-DNQXCXABSA-N
MW460.60 g/mol
LogP3.86
Rot. Bonds6

About (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[[4-(thiadiazol-4-yl)phenyl]methyl]piperazine-2,5-dione

(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[[4-(thiadiazol-4-yl)phenyl]methyl]piperazine-2,5-dione (PubChem CID 11655550) has the molecular formula C26H28N4O2S and a molecular weight of 460.60 g/mol. Its IUPAC name is (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[[4-(thiadiazol-4-yl)phenyl]methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[[4-(thiadiazol-4-yl)phenyl]methyl]piperazine-2,5-dione
PubChem CID11655550
Molecular FormulaC26H28N4O2S
Molecular Weight460.60 g/mol
Exact Mass460.19
IUPAC Name(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[[4-(thiadiazol-4-yl)phenyl]methyl]piperazine-2,5-dione
SMILESCC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1Cc1ccc(-c2csnn2)cc1
InChIInChI=1S/C26H28N4O2S/c1-16(2)11-23-25(31)27-24(21-12-19-5-3-4-6-20(19)13-21)26(32)30(23)14-17-7-9-18(10-8-17)22-15-33-29-28-22/h3-10,15-16,21,23-24H,11-14H2,1-2H3,(H,27,31)/t23-,24-/m1/s1
InChIKeyLAGAKSHECLTQBS-DNQXCXABSA-N
XLogP3.86
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[[4-(thiadiazol-4-yl)phenyl]methyl]piperazine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[[4-(thiadiazol-4-yl)phenyl]methyl]piperazine-2,5-dione?
The IUPAC name of (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[[4-(thiadiazol-4-yl)phenyl]methyl]piperazine-2,5-dione (CID 11655550) is (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[[4-(thiadiazol-4-yl)phenyl]methyl]piperazine-2,5-dione.
What is the SMILES notation for (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[[4-(thiadiazol-4-yl)phenyl]methyl]piperazine-2,5-dione?
The canonical SMILES for (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[[4-(thiadiazol-4-yl)phenyl]methyl]piperazine-2,5-dione is CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1Cc1ccc(-c2csnn2)cc1.
What is the InChIKey of (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[[4-(thiadiazol-4-yl)phenyl]methyl]piperazine-2,5-dione?
The InChIKey is LAGAKSHECLTQBS-DNQXCXABSA-N. The full InChI is InChI=1S/C26H28N4O2S/c1-16(2)11-23-25(31)27-24(21-12-19-5-3-4-6-20(19)13-21)26(32)30(23)14-17-7-9-18(10-8-17)22-15-33-29-28-22/h3-10,15-16,21,23-24H,11-14H2,1-2H3,(H,27,31)/t23-,24-/m1/s1.
What are the key properties of (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[[4-(thiadiazol-4-yl)phenyl]methyl]piperazine-2,5-dione?
(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[[4-(thiadiazol-4-yl)phenyl]methyl]piperazine-2,5-dione has a molecular weight of 460.60 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[[4-(thiadiazol-4-yl)phenyl]methyl]piperazine-2,5-dione is sourced from PubChem (CID 11655550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).