N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H23N5O6S — CID 55405000

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCCO3)nnc1C1COc2ccccc2O1
InChIInChI=1S/C23H23N5O6S/c1-28-21(19-12-33-15-5-2-3-6-17(15)34-19)26-27-23(28)35-13-20(29)25-22(30)24-14-7-8-16-18(11-14)32-10-4-9-31-16/h2-3,5-8,11,19H,4,9-10,12-13H2,1H3,(H2,24,25,29,30)
InChIKeyDFKMOFBANNWEKA-UHFFFAOYSA-N
MW497.53 g/mol
LogP2.93
Rot. Bonds5

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 55405000) has the molecular formula C23H23N5O6S and a molecular weight of 497.53 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID55405000
Molecular FormulaC23H23N5O6S
Molecular Weight497.53 g/mol
Exact Mass497.14
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCCO3)nnc1C1COc2ccccc2O1
InChIInChI=1S/C23H23N5O6S/c1-28-21(19-12-33-15-5-2-3-6-17(15)34-19)26-27-23(28)35-13-20(29)25-22(30)24-14-7-8-16-18(11-14)32-10-4-9-31-16/h2-3,5-8,11,19H,4,9-10,12-13H2,1H3,(H2,24,25,29,30)
InChIKeyDFKMOFBANNWEKA-UHFFFAOYSA-N
XLogP2.93
TPSA125.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2623241
2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamoyl]acetamide
CID 124838995
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
2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 34504660
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2573026
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
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 46535477
2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 55322378
2-(4-acetamidophenyl)sulfanyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)acetamide
CID 35431659
2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 40953286
2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 42975093
2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 2350681

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 55405000) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCCO3)nnc1C1COc2ccccc2O1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is DFKMOFBANNWEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O6S/c1-28-21(19-12-33-15-5-2-3-6-17(15)34-19)26-27-23(28)35-13-20(29)25-22(30)24-14-7-8-16-18(11-14)32-10-4-9-31-16/h2-3,5-8,11,19H,4,9-10,12-13H2,1H3,(H2,24,25,29,30).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 497.53 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 55405000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).