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

C24H24N4O5S — CID 41063384

IUPACN-[(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
SMILESCCC(=O)NC1=NN(C(=O)CC)[C@@]2(S1)C(=O)N(C[C@@H]1COc3ccccc3O1)c1ccccc12
InChIInChI=1S/C24H24N4O5S/c1-3-20(29)25-23-26-28(21(30)4-2)24(34-23)16-9-5-6-10-17(16)27(22(24)31)13-15-14-32-18-11-7-8-12-19(18)33-15/h5-12,15H,3-4,13-14H2,1-2H3,(H,25,26,29)/t15-,24+/m1/s1
InChIKeyQCRZEYOKGPPRRQ-MYYSRTQBSA-N
MW480.55 g/mol
LogP2.81
Rot. Bonds4

About 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

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 (PubChem CID 41063384) has the molecular formula C24H24N4O5S and a molecular weight of 480.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID41063384
Molecular FormulaC24H24N4O5S
Molecular Weight480.55 g/mol
Exact Mass480.15
IUPAC NameN-[(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
SMILESCCC(=O)NC1=NN(C(=O)CC)[C@@]2(S1)C(=O)N(C[C@@H]1COc3ccccc3O1)c1ccccc12
InChIInChI=1S/C24H24N4O5S/c1-3-20(29)25-23-26-28(21(30)4-2)24(34-23)16-9-5-6-10-17(16)27(22(24)31)13-15-14-32-18-11-7-8-12-19(18)33-15/h5-12,15H,3-4,13-14H2,1-2H3,(H,25,26,29)/t15-,24+/m1/s1
InChIKeyQCRZEYOKGPPRRQ-MYYSRTQBSA-N
XLogP2.81
TPSA100.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-1'-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 41111460
N-[(5R)-4-acetyl-1'-[(2-chlorophenyl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 40840418
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
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
N-[(5S)-4-acetyl-1'-butyl-5'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 2006791
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-one
CID 13253821
N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylpiperidin-2-yl]cyclopropanecarboxamide
CID 121418659
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylimidazolidine-2,4,5-trione
CID 9375612
N-(4-bromophenyl)-2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]acetamide
CID 845205
(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-[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)NC1=NN(C(=O)CC)[C@@]2(S1)C(=O)N(C[C@@H]1COc3ccccc3O1)c1ccccc12.
What is the InChIKey of 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?
The InChIKey is QCRZEYOKGPPRRQ-MYYSRTQBSA-N. The full InChI is InChI=1S/C24H24N4O5S/c1-3-20(29)25-23-26-28(21(30)4-2)24(34-23)16-9-5-6-10-17(16)27(22(24)31)13-15-14-32-18-11-7-8-12-19(18)33-15/h5-12,15H,3-4,13-14H2,1-2H3,(H,25,26,29)/t15-,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 480.55 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 41063384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).