N-[(5R)-4-acetyl-7'-chloro-1'-[(4-ethoxyphenyl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide

C22H21ClN4O4S — CID 41254651

IUPACN-[(5R)-4-acetyl-7'-chloro-1'-[(4-ethoxyphenyl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
SMILESCCOc1ccc(CN2C(=O)[C@]3(SC(NC(C)=O)=NN3C(C)=O)c3cccc(Cl)c32)cc1
InChIInChI=1S/C22H21ClN4O4S/c1-4-31-16-10-8-15(9-11-16)12-26-19-17(6-5-7-18(19)23)22(20(26)30)27(14(3)29)25-21(32-22)24-13(2)28/h5-11H,4,12H2,1-3H3,(H,24,25,28)/t22-/m1/s1
InChIKeyGLZBSYVZEAXEPD-JOCHJYFZSA-N
MW472.95 g/mol
LogP3.44
Rot. Bonds4

About N-[(5R)-4-acetyl-7'-chloro-1'-[(4-ethoxyphenyl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide

N-[(5R)-4-acetyl-7'-chloro-1'-[(4-ethoxyphenyl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide (PubChem CID 41254651) has the molecular formula C22H21ClN4O4S and a molecular weight of 472.95 g/mol. Its IUPAC name is N-[(5R)-4-acetyl-7'-chloro-1'-[(4-ethoxyphenyl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide.

Molecular Properties

Compound NameN-[(5R)-4-acetyl-7'-chloro-1'-[(4-ethoxyphenyl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
PubChem CID41254651
Molecular FormulaC22H21ClN4O4S
Molecular Weight472.95 g/mol
Exact Mass472.10
IUPAC NameN-[(5R)-4-acetyl-7'-chloro-1'-[(4-ethoxyphenyl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
SMILESCCOc1ccc(CN2C(=O)[C@]3(SC(NC(C)=O)=NN3C(C)=O)c3cccc(Cl)c32)cc1
InChIInChI=1S/C22H21ClN4O4S/c1-4-31-16-10-8-15(9-11-16)12-26-19-17(6-5-7-18(19)23)22(20(26)30)27(14(3)29)25-21(32-22)24-13(2)28/h5-11H,4,12H2,1-3H3,(H,24,25,28)/t22-/m1/s1
InChIKeyGLZBSYVZEAXEPD-JOCHJYFZSA-N
XLogP3.44
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.95
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(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-[4-acetyl-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 20896495
N-[(5S)-4-acetyl-1'-benzyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 1088093
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-1'-[3-(2-chlorophenoxy)propyl]-7'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 41455128
N-[(5R)-4-acetyl-1'-[2-(4-tert-butylphenoxy)ethyl]-7'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 92870418
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-[(5R)-4-acetyl-7'-methyl-1'-(3-methylbutyl)-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 40840478
N-[4-acetyl-5',7'-dimethyl-2'-oxo-1'-(3-phenoxypropyl)spiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 22696343
N-[(5R)-1',4-diacetyl-5'-methoxy-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 1088112
N-[(3S)-7-chloro-1-[(4-ethoxyphenyl)methyl]-2-oxo-3H-indol-3-yl]acetamide
CID 9179047

Frequently Asked Questions

What is the IUPAC name of N-[(5R)-4-acetyl-7'-chloro-1'-[(4-ethoxyphenyl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide?
The IUPAC name of N-[(5R)-4-acetyl-7'-chloro-1'-[(4-ethoxyphenyl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide (CID 41254651) is N-[(5R)-4-acetyl-7'-chloro-1'-[(4-ethoxyphenyl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide.
What is the SMILES notation for N-[(5R)-4-acetyl-7'-chloro-1'-[(4-ethoxyphenyl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide?
The canonical SMILES for N-[(5R)-4-acetyl-7'-chloro-1'-[(4-ethoxyphenyl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide is CCOc1ccc(CN2C(=O)[C@]3(SC(NC(C)=O)=NN3C(C)=O)c3cccc(Cl)c32)cc1.
What is the InChIKey of N-[(5R)-4-acetyl-7'-chloro-1'-[(4-ethoxyphenyl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide?
The InChIKey is GLZBSYVZEAXEPD-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H21ClN4O4S/c1-4-31-16-10-8-15(9-11-16)12-26-19-17(6-5-7-18(19)23)22(20(26)30)27(14(3)29)25-21(32-22)24-13(2)28/h5-11H,4,12H2,1-3H3,(H,24,25,28)/t22-/m1/s1.
What are the key properties of N-[(5R)-4-acetyl-7'-chloro-1'-[(4-ethoxyphenyl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide?
N-[(5R)-4-acetyl-7'-chloro-1'-[(4-ethoxyphenyl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide has a molecular weight of 472.95 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R)-4-acetyl-7'-chloro-1'-[(4-ethoxyphenyl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide is sourced from PubChem (CID 41254651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).