2-[2-[[(S)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide

C23H26N2O4S — CID 51966847

IUPAC2-[2-[[(S)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSCC(=O)N[C@H](c2ccc3c(c2)OCCO3)C2CC2)cc1
InChIInChI=1S/C23H26N2O4S/c1-15-2-7-18(8-3-15)24-21(26)13-30-14-22(27)25-23(16-4-5-16)17-6-9-19-20(12-17)29-11-10-28-19/h2-3,6-9,12,16,23H,4-5,10-11,13-14H2,1H3,(H,24,26)(H,25,27)/t23-/m0/s1
InChIKeyAFODFMLROQWZGU-QHCPKHFHSA-N
MW426.54 g/mol
LogP3.71
Rot. Bonds8

About 2-[2-[[(S)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide

2-[2-[[(S)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide (PubChem CID 51966847) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is 2-[2-[[(S)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[[(S)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
PubChem CID51966847
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Name2-[2-[[(S)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSCC(=O)N[C@H](c2ccc3c(c2)OCCO3)C2CC2)cc1
InChIInChI=1S/C23H26N2O4S/c1-15-2-7-18(8-3-15)24-21(26)13-30-14-22(27)25-23(16-4-5-16)17-6-9-19-20(12-17)29-11-10-28-19/h2-3,6-9,12,16,23H,4-5,10-11,13-14H2,1H3,(H,24,26)(H,25,27)/t23-/m0/s1
InChIKeyAFODFMLROQWZGU-QHCPKHFHSA-N
XLogP3.71
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-[[(S)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 9347452
2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]acetamide
CID 55921180
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 892697
(2S)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-methylbutanamide
CID 94798479
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenyl)urea
CID 17182096
N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 55921311
N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
CID 55921447
2-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 36673962
N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2,5-dimethylpyrazole-3-carboxamide
CID 94819757
3-(1,3-benzodioxol-5-yl)-N-[cyclopropyl-(4-methylphenyl)methyl]propanamide
CID 51296402
N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-propan-2-ylbenzamide
CID 55919900
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]acetamide
CID 60549198

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(S)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[2-[[(S)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide (CID 51966847) is 2-[2-[[(S)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-[[(S)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-[[(S)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSCC(=O)N[C@H](c2ccc3c(c2)OCCO3)C2CC2)cc1.
What is the InChIKey of 2-[2-[[(S)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?
The InChIKey is AFODFMLROQWZGU-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-15-2-7-18(8-3-15)24-21(26)13-30-14-22(27)25-23(16-4-5-16)17-6-9-19-20(12-17)29-11-10-28-19/h2-3,6-9,12,16,23H,4-5,10-11,13-14H2,1H3,(H,24,26)(H,25,27)/t23-/m0/s1.
What are the key properties of 2-[2-[[(S)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?
2-[2-[[(S)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide has a molecular weight of 426.54 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(S)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 51966847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).