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

C26H30N4O4S — CID 92870418

IUPACN-[(5R)-4-acetyl-1'-[2-(4-tert-butylphenoxy)ethyl]-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(CCOc1ccc(C(C)(C)C)cc1)c1c(C)cccc12
InChIInChI=1S/C26H30N4O4S/c1-16-8-7-9-21-22(16)29(14-15-34-20-12-10-19(11-13-20)25(4,5)6)23(33)26(21)30(18(3)32)28-24(35-26)27-17(2)31/h7-13H,14-15H2,1-6H3,(H,27,28,31)/t26-/m1/s1
InChIKeyLGUCURCRUNNSKS-AREMUKBSSA-N
MW494.62 g/mol
LogP3.87
Rot. Bonds4

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

N-[(5R)-4-acetyl-1'-[2-(4-tert-butylphenoxy)ethyl]-7'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide (PubChem CID 92870418) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is N-[(5R)-4-acetyl-1'-[2-(4-tert-butylphenoxy)ethyl]-7'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide.

Molecular Properties

Compound NameN-[(5R)-4-acetyl-1'-[2-(4-tert-butylphenoxy)ethyl]-7'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
PubChem CID92870418
Molecular FormulaC26H30N4O4S
Molecular Weight494.62 g/mol
Exact Mass494.20
IUPAC NameN-[(5R)-4-acetyl-1'-[2-(4-tert-butylphenoxy)ethyl]-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(CCOc1ccc(C(C)(C)C)cc1)c1c(C)cccc12
InChIInChI=1S/C26H30N4O4S/c1-16-8-7-9-21-22(16)29(14-15-34-20-12-10-19(11-13-20)25(4,5)6)23(33)26(21)30(18(3)32)28-24(35-26)27-17(2)31/h7-13H,14-15H2,1-6H3,(H,27,28,31)/t26-/m1/s1
InChIKeyLGUCURCRUNNSKS-AREMUKBSSA-N
XLogP3.87
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 53.87
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-[(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'-[3-(2-chlorophenoxy)propyl]-7'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 41455128
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)-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-5'-methyl-2'-oxo-1'-(2-phenoxyethyl)spiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 40840443
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-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'-chloro-1'-[(4-ethoxyphenyl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 41254651
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

Frequently Asked Questions

What is the IUPAC name of N-[(5R)-4-acetyl-1'-[2-(4-tert-butylphenoxy)ethyl]-7'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide?
The IUPAC name of 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) is N-[(5R)-4-acetyl-1'-[2-(4-tert-butylphenoxy)ethyl]-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'-[2-(4-tert-butylphenoxy)ethyl]-7'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide?
The canonical SMILES for N-[(5R)-4-acetyl-1'-[2-(4-tert-butylphenoxy)ethyl]-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(CCOc1ccc(C(C)(C)C)cc1)c1c(C)cccc12.
What is the InChIKey of N-[(5R)-4-acetyl-1'-[2-(4-tert-butylphenoxy)ethyl]-7'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide?
The InChIKey is LGUCURCRUNNSKS-AREMUKBSSA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-16-8-7-9-21-22(16)29(14-15-34-20-12-10-19(11-13-20)25(4,5)6)23(33)26(21)30(18(3)32)28-24(35-26)27-17(2)31/h7-13H,14-15H2,1-6H3,(H,27,28,31)/t26-/m1/s1.
What are the key properties of N-[(5R)-4-acetyl-1'-[2-(4-tert-butylphenoxy)ethyl]-7'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide?
N-[(5R)-4-acetyl-1'-[2-(4-tert-butylphenoxy)ethyl]-7'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide has a molecular weight of 494.62 g/mol, XLogP of 3.87, 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-1'-[2-(4-tert-butylphenoxy)ethyl]-7'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide is sourced from PubChem (CID 92870418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).