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

C21H20N4O4S — CID 20896495

IUPACN-[4-acetyl-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
SMILESCOc1ccc(CN2C(=O)C3(SC(NC(C)=O)=NN3C(C)=O)c3ccccc32)cc1
InChIInChI=1S/C21H20N4O4S/c1-13(26)22-20-23-25(14(2)27)21(30-20)17-6-4-5-7-18(17)24(19(21)28)12-15-8-10-16(29-3)11-9-15/h4-11H,12H2,1-3H3,(H,22,23,26)
InChIKeyQSPGUZWURCMAQN-UHFFFAOYSA-N
MW424.48 g/mol
LogP2.40
Rot. Bonds3

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

N-[4-acetyl-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide (PubChem CID 20896495) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is N-[4-acetyl-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-acetyl-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
PubChem CID20896495
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC NameN-[4-acetyl-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
SMILESCOc1ccc(CN2C(=O)C3(SC(NC(C)=O)=NN3C(C)=O)c3ccccc32)cc1
InChIInChI=1S/C21H20N4O4S/c1-13(26)22-20-23-25(14(2)27)21(30-20)17-6-4-5-7-18(17)24(19(21)28)12-15-8-10-16(29-3)11-9-15/h4-11H,12H2,1-3H3,(H,22,23,26)
InChIKeyQSPGUZWURCMAQN-UHFFFAOYSA-N
XLogP2.40
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(5S)-4-acetyl-1'-benzyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 1088093
N-[(5R)-4-acetyl-1'-[(2-chlorophenyl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 40840418
N-[(5R)-4-acetyl-7'-chloro-1'-[(4-ethoxyphenyl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 41254651
N-[(5R)-4-acetyl-7'-methyl-2'-oxo-1'-[(4-propan-2-yloxyphenyl)methyl]spiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 41455097
N-[(5R)-4-acetyl-1'-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 41111460
N-[(5R)-4-acetyl-1'-[3-(4-methoxyphenoxy)propyl]-5'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 41280950
N-[(5R)-1',4-diacetyl-5'-methoxy-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 1088112
N-[(5R)-4-acetyl-1'-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 40919137
N-[(5S)-4-acetyl-7'-methyl-1'-[[4-(3-methylbutoxy)phenyl]methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 41280961
N-[4-[3-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxoindol-3-yl]phenyl]sulfonylacetamide
CID 178048049
N-[(5S)-4-acetyl-5'-methyl-2'-oxo-1'-(2-phenoxyethyl)spiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 40840443
N-[(5S)-4-acetyl-1'-ethyl-7'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 40840449

Frequently Asked Questions

What is the IUPAC name of N-[4-acetyl-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide?
The IUPAC name of N-[4-acetyl-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide (CID 20896495) is N-[4-acetyl-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide.
What is the SMILES notation for N-[4-acetyl-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide?
The canonical SMILES for N-[4-acetyl-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide is COc1ccc(CN2C(=O)C3(SC(NC(C)=O)=NN3C(C)=O)c3ccccc32)cc1.
What is the InChIKey of N-[4-acetyl-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide?
The InChIKey is QSPGUZWURCMAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-13(26)22-20-23-25(14(2)27)21(30-20)17-6-4-5-7-18(17)24(19(21)28)12-15-8-10-16(29-3)11-9-15/h4-11H,12H2,1-3H3,(H,22,23,26).
What are the key properties of N-[4-acetyl-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide?
N-[4-acetyl-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide has a molecular weight of 424.48 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-acetyl-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide is sourced from PubChem (CID 20896495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).