1-[(5R)-1'-acetyl-3',4-diphenylspiro[1,3,4-thiadiazole-5,2'-benzimidazole]-2-yl]ethanone

C24H20N4O2S — CID 94841438

IUPAC1-[(5R)-1'-acetyl-3',4-diphenylspiro[1,3,4-thiadiazole-5,2'-benzimidazole]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccccc2)[C@]2(S1)N(C(C)=O)c1ccccc1N2c1ccccc1
InChIInChI=1S/C24H20N4O2S/c1-17(29)23-25-28(20-13-7-4-8-14-20)24(31-23)26(18(2)30)21-15-9-10-16-22(21)27(24)19-11-5-3-6-12-19/h3-16H,1-2H3/t24-/m0/s1
InChIKeySNXYOABUFQWUKC-DEOSSOPVSA-N
MW428.52 g/mol
LogP4.96
Rot. Bonds3

About 1-[(5R)-1'-acetyl-3',4-diphenylspiro[1,3,4-thiadiazole-5,2'-benzimidazole]-2-yl]ethanone

1-[(5R)-1'-acetyl-3',4-diphenylspiro[1,3,4-thiadiazole-5,2'-benzimidazole]-2-yl]ethanone (PubChem CID 94841438) has the molecular formula C24H20N4O2S and a molecular weight of 428.52 g/mol. Its IUPAC name is 1-[(5R)-1'-acetyl-3',4-diphenylspiro[1,3,4-thiadiazole-5,2'-benzimidazole]-2-yl]ethanone.

Molecular Properties

Compound Name1-[(5R)-1'-acetyl-3',4-diphenylspiro[1,3,4-thiadiazole-5,2'-benzimidazole]-2-yl]ethanone
PubChem CID94841438
Molecular FormulaC24H20N4O2S
Molecular Weight428.52 g/mol
Exact Mass428.13
IUPAC Name1-[(5R)-1'-acetyl-3',4-diphenylspiro[1,3,4-thiadiazole-5,2'-benzimidazole]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccccc2)[C@]2(S1)N(C(C)=O)c1ccccc1N2c1ccccc1
InChIInChI=1S/C24H20N4O2S/c1-17(29)23-25-28(20-13-7-4-8-14-20)24(31-23)26(18(2)30)21-15-9-10-16-22(21)27(24)19-11-5-3-6-12-19/h3-16H,1-2H3/t24-/m0/s1
InChIKeySNXYOABUFQWUKC-DEOSSOPVSA-N
XLogP4.96
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-1'-acetyl-3',4-diphenylspiro[1,3,4-thiadiazole-5,2'-benzimidazole]-2-yl]ethanone?
The IUPAC name of 1-[(5R)-1'-acetyl-3',4-diphenylspiro[1,3,4-thiadiazole-5,2'-benzimidazole]-2-yl]ethanone (CID 94841438) is 1-[(5R)-1'-acetyl-3',4-diphenylspiro[1,3,4-thiadiazole-5,2'-benzimidazole]-2-yl]ethanone.
What is the SMILES notation for 1-[(5R)-1'-acetyl-3',4-diphenylspiro[1,3,4-thiadiazole-5,2'-benzimidazole]-2-yl]ethanone?
The canonical SMILES for 1-[(5R)-1'-acetyl-3',4-diphenylspiro[1,3,4-thiadiazole-5,2'-benzimidazole]-2-yl]ethanone is CC(=O)C1=NN(c2ccccc2)[C@]2(S1)N(C(C)=O)c1ccccc1N2c1ccccc1.
What is the InChIKey of 1-[(5R)-1'-acetyl-3',4-diphenylspiro[1,3,4-thiadiazole-5,2'-benzimidazole]-2-yl]ethanone?
The InChIKey is SNXYOABUFQWUKC-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H20N4O2S/c1-17(29)23-25-28(20-13-7-4-8-14-20)24(31-23)26(18(2)30)21-15-9-10-16-22(21)27(24)19-11-5-3-6-12-19/h3-16H,1-2H3/t24-/m0/s1.
What are the key properties of 1-[(5R)-1'-acetyl-3',4-diphenylspiro[1,3,4-thiadiazole-5,2'-benzimidazole]-2-yl]ethanone?
1-[(5R)-1'-acetyl-3',4-diphenylspiro[1,3,4-thiadiazole-5,2'-benzimidazole]-2-yl]ethanone has a molecular weight of 428.52 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-1'-acetyl-3',4-diphenylspiro[1,3,4-thiadiazole-5,2'-benzimidazole]-2-yl]ethanone is sourced from PubChem (CID 94841438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).