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

C23H23ClN4O4S — CID 41455128

IUPACN-[(5R)-4-acetyl-1'-[3-(2-chlorophenoxy)propyl]-7'-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(CCCOc1ccccc1Cl)c1c(C)cccc12
InChIInChI=1S/C23H23ClN4O4S/c1-14-8-6-9-17-20(14)27(12-7-13-32-19-11-5-4-10-18(19)24)21(31)23(17)28(16(3)30)26-22(33-23)25-15(2)29/h4-6,8-11H,7,12-13H2,1-3H3,(H,25,26,29)/t23-/m1/s1
InChIKeyDYPAQVFZNPFTOF-HSZRJFAPSA-N
MW486.98 g/mol
LogP3.62
Rot. Bonds5

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

N-[(5R)-4-acetyl-1'-[3-(2-chlorophenoxy)propyl]-7'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide (PubChem CID 41455128) has the molecular formula C23H23ClN4O4S and a molecular weight of 486.98 g/mol. Its IUPAC name is N-[(5R)-4-acetyl-1'-[3-(2-chlorophenoxy)propyl]-7'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide.

Molecular Properties

Compound NameN-[(5R)-4-acetyl-1'-[3-(2-chlorophenoxy)propyl]-7'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
PubChem CID41455128
Molecular FormulaC23H23ClN4O4S
Molecular Weight486.98 g/mol
Exact Mass486.11
IUPAC NameN-[(5R)-4-acetyl-1'-[3-(2-chlorophenoxy)propyl]-7'-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(CCCOc1ccccc1Cl)c1c(C)cccc12
InChIInChI=1S/C23H23ClN4O4S/c1-14-8-6-9-17-20(14)27(12-7-13-32-19-11-5-4-10-18(19)24)21(31)23(17)28(16(3)30)26-22(33-23)25-15(2)29/h4-6,8-11H,7,12-13H2,1-3H3,(H,25,26,29)/t23-/m1/s1
InChIKeyDYPAQVFZNPFTOF-HSZRJFAPSA-N
XLogP3.62
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.98
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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-1'-(3-methylbutyl)-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 40840478
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-[(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-5'-chloro-1'-(3-naphthalen-1-yloxypropyl)-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 41254345
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-acetyl-7'-methyl-2'-oxo-1'-propan-2-ylspiro[1,3,4-thiadiazole-5,3'-indole]-2-yl)acetamide
CID 45148466
N-[4-acetyl-5'-methyl-1'-[3-(3-methylphenoxy)propyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 45032241
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-[(5S)-4-acetyl-5'-methyl-2'-oxo-1'-(2-phenoxyethyl)spiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 40840443
7-chloro-3-hydroxy-1-[3-(2-methylphenoxy)propyl]-3-(2-oxopropyl)indol-2-one
CID 18888558

Frequently Asked Questions

What is the IUPAC name of N-[(5R)-4-acetyl-1'-[3-(2-chlorophenoxy)propyl]-7'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide?
The IUPAC name of 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) is N-[(5R)-4-acetyl-1'-[3-(2-chlorophenoxy)propyl]-7'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide.
What is the SMILES notation for N-[(5R)-4-acetyl-1'-[3-(2-chlorophenoxy)propyl]-7'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide?
The canonical SMILES for N-[(5R)-4-acetyl-1'-[3-(2-chlorophenoxy)propyl]-7'-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(CCCOc1ccccc1Cl)c1c(C)cccc12.
What is the InChIKey of N-[(5R)-4-acetyl-1'-[3-(2-chlorophenoxy)propyl]-7'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide?
The InChIKey is DYPAQVFZNPFTOF-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H23ClN4O4S/c1-14-8-6-9-17-20(14)27(12-7-13-32-19-11-5-4-10-18(19)24)21(31)23(17)28(16(3)30)26-22(33-23)25-15(2)29/h4-6,8-11H,7,12-13H2,1-3H3,(H,25,26,29)/t23-/m1/s1.
What are the key properties of N-[(5R)-4-acetyl-1'-[3-(2-chlorophenoxy)propyl]-7'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide?
N-[(5R)-4-acetyl-1'-[3-(2-chlorophenoxy)propyl]-7'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide has a molecular weight of 486.98 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R)-4-acetyl-1'-[3-(2-chlorophenoxy)propyl]-7'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide is sourced from PubChem (CID 41455128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).