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

C20H17ClN4O3S — CID 40840418

IUPACN-[(5R)-4-acetyl-1'-[(2-chlorophenyl)methyl]-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(Cc1ccccc1Cl)c1ccccc12
InChIInChI=1S/C20H17ClN4O3S/c1-12(26)22-19-23-25(13(2)27)20(29-19)15-8-4-6-10-17(15)24(18(20)28)11-14-7-3-5-9-16(14)21/h3-10H,11H2,1-2H3,(H,22,23,26)/t20-/m1/s1
InChIKeyQGEBJVOXYOPVIR-HXUWFJFHSA-N
MW428.90 g/mol
LogP3.04
Rot. Bonds2

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

N-[(5R)-4-acetyl-1'-[(2-chlorophenyl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide (PubChem CID 40840418) has the molecular formula C20H17ClN4O3S and a molecular weight of 428.90 g/mol. Its IUPAC name is N-[(5R)-4-acetyl-1'-[(2-chlorophenyl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide.

Molecular Properties

Compound NameN-[(5R)-4-acetyl-1'-[(2-chlorophenyl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
PubChem CID40840418
Molecular FormulaC20H17ClN4O3S
Molecular Weight428.90 g/mol
Exact Mass428.07
IUPAC NameN-[(5R)-4-acetyl-1'-[(2-chlorophenyl)methyl]-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(Cc1ccccc1Cl)c1ccccc12
InChIInChI=1S/C20H17ClN4O3S/c1-12(26)22-19-23-25(13(2)27)20(29-19)15-8-4-6-10-17(15)24(18(20)28)11-14-7-3-5-9-16(14)21/h3-10H,11H2,1-2H3,(H,22,23,26)/t20-/m1/s1
InChIKeyQGEBJVOXYOPVIR-HXUWFJFHSA-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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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'-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 41111460
N-[4-acetyl-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 20896495
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-[(5R)-4-acetyl-7'-chloro-1'-[(4-ethoxyphenyl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 41254651
N-[4-acetyl-7'-methyl-2'-oxo-1'-[(2-propan-2-yloxyphenyl)methyl]spiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 22696445
N-[(5S)-4-acetyl-7'-methyl-2'-oxo-1'-[(2-propan-2-yloxyphenyl)methyl]spiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 27542938
N-[(5R)-4-acetyl-1'-[3-(2-chlorophenoxy)propyl]-7'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 41455128
N-[(5S)-4-acetyl-1'-ethyl-7'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 40840449
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-[(5S)-4-acetyl-1'-butyl-5'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 2006791
N-[(5S)-4-acetyl-5'-methyl-2'-oxo-1'-(2-phenoxyethyl)spiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 40840443

Frequently Asked Questions

What is the IUPAC name of N-[(5R)-4-acetyl-1'-[(2-chlorophenyl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide?
The IUPAC name of N-[(5R)-4-acetyl-1'-[(2-chlorophenyl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide (CID 40840418) is N-[(5R)-4-acetyl-1'-[(2-chlorophenyl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide.
What is the SMILES notation for N-[(5R)-4-acetyl-1'-[(2-chlorophenyl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide?
The canonical SMILES for N-[(5R)-4-acetyl-1'-[(2-chlorophenyl)methyl]-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(Cc1ccccc1Cl)c1ccccc12.
What is the InChIKey of N-[(5R)-4-acetyl-1'-[(2-chlorophenyl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide?
The InChIKey is QGEBJVOXYOPVIR-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H17ClN4O3S/c1-12(26)22-19-23-25(13(2)27)20(29-19)15-8-4-6-10-17(15)24(18(20)28)11-14-7-3-5-9-16(14)21/h3-10H,11H2,1-2H3,(H,22,23,26)/t20-/m1/s1.
What are the key properties of N-[(5R)-4-acetyl-1'-[(2-chlorophenyl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide?
N-[(5R)-4-acetyl-1'-[(2-chlorophenyl)methyl]-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-[(5R)-4-acetyl-1'-[(2-chlorophenyl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide is sourced from PubChem (CID 40840418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).