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

C20H18N4O3S — CID 1088093

IUPACN-[(5S)-4-acetyl-1'-benzyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
SMILESCC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C20H18N4O3S/c1-13(25)21-19-22-24(14(2)26)20(28-19)16-10-6-7-11-17(16)23(18(20)27)12-15-8-4-3-5-9-15/h3-11H,12H2,1-2H3,(H,21,22,25)/t20-/m0/s1
InChIKeyXNTSAUQEDKIIRU-FQEVSTJZSA-N
MW394.46 g/mol
LogP2.39
Rot. Bonds2

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

N-[(5S)-4-acetyl-1'-benzyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide (PubChem CID 1088093) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is N-[(5S)-4-acetyl-1'-benzyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide.

Molecular Properties

Compound NameN-[(5S)-4-acetyl-1'-benzyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
PubChem CID1088093
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC NameN-[(5S)-4-acetyl-1'-benzyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
SMILESCC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C20H18N4O3S/c1-13(25)21-19-22-24(14(2)26)20(28-19)16-10-6-7-11-17(16)23(18(20)27)12-15-8-4-3-5-9-15/h3-11H,12H2,1-2H3,(H,21,22,25)/t20-/m0/s1
InChIKeyXNTSAUQEDKIIRU-FQEVSTJZSA-N
XLogP2.39
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5S)-4-acetyl-1'-benzyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide?
The IUPAC name of N-[(5S)-4-acetyl-1'-benzyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide (CID 1088093) is N-[(5S)-4-acetyl-1'-benzyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide.
What is the SMILES notation for N-[(5S)-4-acetyl-1'-benzyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide?
The canonical SMILES for N-[(5S)-4-acetyl-1'-benzyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide is CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(Cc1ccccc1)c1ccccc12.
What is the InChIKey of N-[(5S)-4-acetyl-1'-benzyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide?
The InChIKey is XNTSAUQEDKIIRU-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-13(25)21-19-22-24(14(2)26)20(28-19)16-10-6-7-11-17(16)23(18(20)27)12-15-8-4-3-5-9-15/h3-11H,12H2,1-2H3,(H,21,22,25)/t20-/m0/s1.
What are the key properties of N-[(5S)-4-acetyl-1'-benzyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide?
N-[(5S)-4-acetyl-1'-benzyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide has a molecular weight of 394.46 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-4-acetyl-1'-benzyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide is sourced from PubChem (CID 1088093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).