2-(4-acetamidophenyl)sulfanyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)acetamide

C20H21N3O5S — CID 35431659

IUPAC2-(4-acetamidophenyl)sulfanyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)acetamide
SMILESCC(=O)Nc1ccc(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C20H21N3O5S/c1-13(24)21-14-3-6-16(7-4-14)29-12-19(25)23-20(26)22-15-5-8-17-18(11-15)28-10-2-9-27-17/h3-8,11H,2,9-10,12H2,1H3,(H,21,24)(H2,22,23,25,26)
InChIKeyPYUJWYADTZJXQV-UHFFFAOYSA-N
MW415.47 g/mol
LogP3.25
Rot. Bonds5

About 2-(4-acetamidophenyl)sulfanyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)acetamide

2-(4-acetamidophenyl)sulfanyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)acetamide (PubChem CID 35431659) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is 2-(4-acetamidophenyl)sulfanyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-(4-acetamidophenyl)sulfanyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)acetamide
PubChem CID35431659
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name2-(4-acetamidophenyl)sulfanyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)acetamide
SMILESCC(=O)Nc1ccc(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C20H21N3O5S/c1-13(24)21-14-3-6-16(7-4-14)29-12-19(25)23-20(26)22-15-5-8-17-18(11-15)28-10-2-9-27-17/h3-8,11H,2,9-10,12H2,1H3,(H,21,24)(H2,22,23,25,26)
InChIKeyPYUJWYADTZJXQV-UHFFFAOYSA-N
XLogP3.25
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-(4-acetamidophenyl)sulfanyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)acetamide with MolForge

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Related Compounds

N-(3-acetamidophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7652551
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylsulfanylacetamide
CID 26712232
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 892697
N-(4-tert-butylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7652743
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(4-ethylphenyl)acetamide
CID 7976705
2-(4-bromophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2958672
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(propylcarbamoyl)acetamide
CID 7976626
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3-(4-fluorophenyl)sulfanylpropanamide
CID 55537637
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17454648
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxobutanamide
CID 18072726
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35458029
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(methylcarbamoyl)acetamide
CID 7457809

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetamidophenyl)sulfanyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)acetamide?
The IUPAC name of 2-(4-acetamidophenyl)sulfanyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)acetamide (CID 35431659) is 2-(4-acetamidophenyl)sulfanyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)acetamide.
What is the SMILES notation for 2-(4-acetamidophenyl)sulfanyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)acetamide?
The canonical SMILES for 2-(4-acetamidophenyl)sulfanyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)acetamide is CC(=O)Nc1ccc(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCCO3)cc1.
What is the InChIKey of 2-(4-acetamidophenyl)sulfanyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)acetamide?
The InChIKey is PYUJWYADTZJXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-13(24)21-14-3-6-16(7-4-14)29-12-19(25)23-20(26)22-15-5-8-17-18(11-15)28-10-2-9-27-17/h3-8,11H,2,9-10,12H2,1H3,(H,21,24)(H2,22,23,25,26).
What are the key properties of 2-(4-acetamidophenyl)sulfanyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)acetamide?
2-(4-acetamidophenyl)sulfanyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)acetamide has a molecular weight of 415.47 g/mol, XLogP of 3.25, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetamidophenyl)sulfanyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)acetamide is sourced from PubChem (CID 35431659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).