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

C22H20N4O5S — CID 40919137

IUPACN-[(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
SMILESCC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(C[C@H]1COc3ccccc3O1)c1ccccc12
InChIInChI=1S/C22H20N4O5S/c1-13(27)23-21-24-26(14(2)28)22(32-21)16-7-3-4-8-17(16)25(20(22)29)11-15-12-30-18-9-5-6-10-19(18)31-15/h3-10,15H,11-12H2,1-2H3,(H,23,24,27)/t15-,22+/m0/s1
InChIKeyPIWSHQUHLPJJDD-OYHNWAKOSA-N
MW452.49 g/mol
LogP2.03
Rot. Bonds2

About 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

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 (PubChem CID 40919137) has the molecular formula C22H20N4O5S and a molecular weight of 452.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID40919137
Molecular FormulaC22H20N4O5S
Molecular Weight452.49 g/mol
Exact Mass452.12
IUPAC NameN-[(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
SMILESCC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(C[C@H]1COc3ccccc3O1)c1ccccc12
InChIInChI=1S/C22H20N4O5S/c1-13(27)23-21-24-26(14(2)28)22(32-21)16-7-3-4-8-17(16)25(20(22)29)11-15-12-30-18-9-5-6-10-19(18)31-15/h3-10,15H,11-12H2,1-2H3,(H,23,24,27)/t15-,22+/m0/s1
InChIKeyPIWSHQUHLPJJDD-OYHNWAKOSA-N
XLogP2.03
TPSA100.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

N-[(5S)-1'-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2'-oxo-4-propanoylspiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]propanamide
CID 41063384
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-[(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'-bromo-2'-oxo-1'-prop-2-enylspiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 40840455
N-[(5R)-4-acetyl-5'-bromo-1'-(3-methylbutyl)-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 41455182
methyl 2-[(2R)-5-acetamido-3-acetyl-5',7'-dimethyl-2'-oxospiro[1,3,4-thiadiazole-2,3'-indole]-1'-yl]acetate
CID 7045785
2,3-dihydro-1,4-benzodioxin-3-ylmethyl acetate
CID 3744758
2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione
CID 6933956
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-one
CID 13253821
N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylpiperidin-4-yl]-N-methylacetamide
CID 121418596
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylimidazolidine-2,4,5-trione
CID 9375612
(5S)-5-(1,3-benzodioxol-5-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-methylimidazolidine-2,4-dione
CID 40792067

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(C[C@H]1COc3ccccc3O1)c1ccccc12.
What is the InChIKey of 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?
The InChIKey is PIWSHQUHLPJJDD-OYHNWAKOSA-N. The full InChI is InChI=1S/C22H20N4O5S/c1-13(27)23-21-24-26(14(2)28)22(32-21)16-7-3-4-8-17(16)25(20(22)29)11-15-12-30-18-9-5-6-10-19(18)31-15/h3-10,15H,11-12H2,1-2H3,(H,23,24,27)/t15-,22+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 452.49 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 40919137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).