N-(3-amino-3-oxopropyl)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]benzamide

C20H21N3O5S — CID 56573053

IUPACN-(3-amino-3-oxopropyl)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]benzamide
SMILESNC(=O)CCNC(=O)c1ccccc1NC(=O)CSc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H21N3O5S/c21-18(24)7-8-22-20(26)14-3-1-2-4-15(14)23-19(25)12-29-13-5-6-16-17(11-13)28-10-9-27-16/h1-6,11H,7-10,12H2,(H2,21,24)(H,22,26)(H,23,25)
InChIKeyBPTGHJUPQOYJBB-UHFFFAOYSA-N
MW415.47 g/mol
LogP1.79
Rot. Bonds8

About N-(3-amino-3-oxopropyl)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]benzamide

N-(3-amino-3-oxopropyl)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]benzamide (PubChem CID 56573053) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is N-(3-amino-3-oxopropyl)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]benzamide.

Molecular Properties

Compound NameN-(3-amino-3-oxopropyl)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]benzamide
PubChem CID56573053
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC NameN-(3-amino-3-oxopropyl)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]benzamide
SMILESNC(=O)CCNC(=O)c1ccccc1NC(=O)CSc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H21N3O5S/c21-18(24)7-8-22-20(26)14-3-1-2-4-15(14)23-19(25)12-29-13-5-6-16-17(11-13)28-10-9-27-16/h1-6,11H,7-10,12H2,(H2,21,24)(H,22,26)(H,23,25)
InChIKeyBPTGHJUPQOYJBB-UHFFFAOYSA-N
XLogP1.79
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-(3-amino-3-oxopropyl)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]benzamide with MolForge

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Related Compounds

N-benzyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]benzamide
CID 17454038
2-chloro-N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]benzohydrazide
CID 4805905
[2-(2-fluoroanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 7872021
N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]benzohydrazide
CID 2606684
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(2-methoxyphenyl)acetamide
CID 7976711
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]thiophene-3-carboxamide
CID 2606705
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-fluorophenyl)acetamide
CID 7458007
N-(2,5-difluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 7457680
N-(2-bromophenyl)-2-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetyl]amino]acetamide
CID 55402161
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-2-phenylacetamide
CID 51308725
N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide
CID 18903952
N-(3-bromo-4-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 7458065

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-oxopropyl)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]benzamide?
The IUPAC name of N-(3-amino-3-oxopropyl)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]benzamide (CID 56573053) is N-(3-amino-3-oxopropyl)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]benzamide.
What is the SMILES notation for N-(3-amino-3-oxopropyl)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]benzamide?
The canonical SMILES for N-(3-amino-3-oxopropyl)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]benzamide is NC(=O)CCNC(=O)c1ccccc1NC(=O)CSc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(3-amino-3-oxopropyl)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]benzamide?
The InChIKey is BPTGHJUPQOYJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c21-18(24)7-8-22-20(26)14-3-1-2-4-15(14)23-19(25)12-29-13-5-6-16-17(11-13)28-10-9-27-16/h1-6,11H,7-10,12H2,(H2,21,24)(H,22,26)(H,23,25).
What are the key properties of N-(3-amino-3-oxopropyl)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]benzamide?
N-(3-amino-3-oxopropyl)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]benzamide has a molecular weight of 415.47 g/mol, XLogP of 1.79, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-oxopropyl)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]benzamide is sourced from PubChem (CID 56573053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).