(2S)-1'-benzyl-3'-methyl-3,5-diphenylspiro[1,3,4-thiadiazole-2,2'-quinoxaline]

C29H24N4S — CID 139082766

IUPAC(2S)-1'-benzyl-3'-methyl-3,5-diphenylspiro[1,3,4-thiadiazole-2,2'-quinoxaline]
SMILESCC1=Nc2ccccc2N(Cc2ccccc2)[C@@]12SC(c1ccccc1)=NN2c1ccccc1
InChIInChI=1S/C29H24N4S/c1-22-29(32(21-23-13-5-2-6-14-23)27-20-12-11-19-26(27)30-22)33(25-17-9-4-10-18-25)31-28(34-29)24-15-7-3-8-16-24/h2-20H,21H2,1H3/t29-/m0/s1
InChIKeyZDXISBZBECEBRW-LJAQVGFWSA-N
MW460.61 g/mol
LogP7.07
Rot. Bonds4

About (2S)-1'-benzyl-3'-methyl-3,5-diphenylspiro[1,3,4-thiadiazole-2,2'-quinoxaline]

(2S)-1'-benzyl-3'-methyl-3,5-diphenylspiro[1,3,4-thiadiazole-2,2'-quinoxaline] (PubChem CID 139082766) has the molecular formula C29H24N4S and a molecular weight of 460.61 g/mol. Its IUPAC name is (2S)-1'-benzyl-3'-methyl-3,5-diphenylspiro[1,3,4-thiadiazole-2,2'-quinoxaline].

Molecular Properties

Compound Name(2S)-1'-benzyl-3'-methyl-3,5-diphenylspiro[1,3,4-thiadiazole-2,2'-quinoxaline]
PubChem CID139082766
Molecular FormulaC29H24N4S
Molecular Weight460.61 g/mol
Exact Mass460.17
IUPAC Name(2S)-1'-benzyl-3'-methyl-3,5-diphenylspiro[1,3,4-thiadiazole-2,2'-quinoxaline]
SMILESCC1=Nc2ccccc2N(Cc2ccccc2)[C@@]12SC(c1ccccc1)=NN2c1ccccc1
InChIInChI=1S/C29H24N4S/c1-22-29(32(21-23-13-5-2-6-14-23)27-20-12-11-19-26(27)30-22)33(25-17-9-4-10-18-25)31-28(34-29)24-15-7-3-8-16-24/h2-20H,21H2,1H3/t29-/m0/s1
InChIKeyZDXISBZBECEBRW-LJAQVGFWSA-N
XLogP7.07
TPSA31.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.61
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S)-1'-benzyl-3'-methyl-3,5-diphenylspiro[1,3,4-thiadiazole-2,2'-quinoxaline] with MolForge

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

Launch Full Analysis

Related Compounds

4'-(2,5-dimethylphenyl)-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]
CID 3805207
(2R)-4'-(4-bromophenyl)-5-(4-methylphenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]
CID 98309478
3-benzyl-2-iodo-2-methyl-1,3-benzothiazole
CID 175409275
1'-[(4-methylphenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
CID 90322900
1-benzyl-2,2,3-trimethyl-3H-indole
CID 175564059
5-benzyl-7-methyl-2-phenyl-1,5,6-triazaspiro[2.4]hepta-1,6-dien-4-one
CID 5243128
1-benzyl-5-methyl-2-phenylimidazole
CID 10467205
10-benzylphenoselenazine
CID 21409567
1'-[(3-chlorophenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
CID 71291276
1-benzyl-2,2-dimethyl-3H-quinolin-4-one
CID 139227185
4-(4-methylphenyl)-2,6-diphenyl-1,3,4,5-thiatriazine
CID 14930639
1-[4-(2,4-dichloro-3-methylphenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 91962585

Frequently Asked Questions

What is the IUPAC name of (2S)-1'-benzyl-3'-methyl-3,5-diphenylspiro[1,3,4-thiadiazole-2,2'-quinoxaline]?
The IUPAC name of (2S)-1'-benzyl-3'-methyl-3,5-diphenylspiro[1,3,4-thiadiazole-2,2'-quinoxaline] (CID 139082766) is (2S)-1'-benzyl-3'-methyl-3,5-diphenylspiro[1,3,4-thiadiazole-2,2'-quinoxaline].
What is the SMILES notation for (2S)-1'-benzyl-3'-methyl-3,5-diphenylspiro[1,3,4-thiadiazole-2,2'-quinoxaline]?
The canonical SMILES for (2S)-1'-benzyl-3'-methyl-3,5-diphenylspiro[1,3,4-thiadiazole-2,2'-quinoxaline] is CC1=Nc2ccccc2N(Cc2ccccc2)[C@@]12SC(c1ccccc1)=NN2c1ccccc1.
What is the InChIKey of (2S)-1'-benzyl-3'-methyl-3,5-diphenylspiro[1,3,4-thiadiazole-2,2'-quinoxaline]?
The InChIKey is ZDXISBZBECEBRW-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H24N4S/c1-22-29(32(21-23-13-5-2-6-14-23)27-20-12-11-19-26(27)30-22)33(25-17-9-4-10-18-25)31-28(34-29)24-15-7-3-8-16-24/h2-20H,21H2,1H3/t29-/m0/s1.
What are the key properties of (2S)-1'-benzyl-3'-methyl-3,5-diphenylspiro[1,3,4-thiadiazole-2,2'-quinoxaline]?
(2S)-1'-benzyl-3'-methyl-3,5-diphenylspiro[1,3,4-thiadiazole-2,2'-quinoxaline] has a molecular weight of 460.61 g/mol, XLogP of 7.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1'-benzyl-3'-methyl-3,5-diphenylspiro[1,3,4-thiadiazole-2,2'-quinoxaline] is sourced from PubChem (CID 139082766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).