N-(4-acetyl-1'-benzyl-5'-chloro-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl)acetamide

C20H17ClN4O3S — CID 2966421

IUPACN-(4-acetyl-1'-benzyl-5'-chloro-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl)acetamide
SMILESCC(=O)NC1=NN(C(C)=O)C2(S1)C(=O)N(Cc1ccccc1)c1ccc(Cl)cc12
InChIInChI=1S/C20H17ClN4O3S/c1-12(26)22-19-23-25(13(2)27)20(29-19)16-10-15(21)8-9-17(16)24(18(20)28)11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,22,23,26)
InChIKeySNLBTRLAWGNBAH-UHFFFAOYSA-N
MW428.90 g/mol
LogP3.04
Rot. Bonds2

About N-(4-acetyl-1'-benzyl-5'-chloro-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl)acetamide

N-(4-acetyl-1'-benzyl-5'-chloro-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl)acetamide (PubChem CID 2966421) has the molecular formula C20H17ClN4O3S and a molecular weight of 428.90 g/mol. Its IUPAC name is N-(4-acetyl-1'-benzyl-5'-chloro-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl)acetamide.

Molecular Properties

Compound NameN-(4-acetyl-1'-benzyl-5'-chloro-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl)acetamide
PubChem CID2966421
Molecular FormulaC20H17ClN4O3S
Molecular Weight428.90 g/mol
Exact Mass428.07
IUPAC NameN-(4-acetyl-1'-benzyl-5'-chloro-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl)acetamide
SMILESCC(=O)NC1=NN(C(C)=O)C2(S1)C(=O)N(Cc1ccccc1)c1ccc(Cl)cc12
InChIInChI=1S/C20H17ClN4O3S/c1-12(26)22-19-23-25(13(2)27)20(29-19)16-10-15(21)8-9-17(16)24(18(20)28)11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,22,23,26)
InChIKeySNLBTRLAWGNBAH-UHFFFAOYSA-N
XLogP3.04
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetyl-1'-benzyl-5'-chloro-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl)acetamide?
The IUPAC name of N-(4-acetyl-1'-benzyl-5'-chloro-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl)acetamide (CID 2966421) is N-(4-acetyl-1'-benzyl-5'-chloro-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl)acetamide.
What is the SMILES notation for N-(4-acetyl-1'-benzyl-5'-chloro-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl)acetamide?
The canonical SMILES for N-(4-acetyl-1'-benzyl-5'-chloro-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl)acetamide is CC(=O)NC1=NN(C(C)=O)C2(S1)C(=O)N(Cc1ccccc1)c1ccc(Cl)cc12.
What is the InChIKey of N-(4-acetyl-1'-benzyl-5'-chloro-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl)acetamide?
The InChIKey is SNLBTRLAWGNBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3S/c1-12(26)22-19-23-25(13(2)27)20(29-19)16-10-15(21)8-9-17(16)24(18(20)28)11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,22,23,26).
What are the key properties of N-(4-acetyl-1'-benzyl-5'-chloro-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl)acetamide?
N-(4-acetyl-1'-benzyl-5'-chloro-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl)acetamide has a molecular weight of 428.90 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetyl-1'-benzyl-5'-chloro-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl)acetamide is sourced from PubChem (CID 2966421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).