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

C22H23N5O4S — CID 35458029

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2cnnc2SCC(=O)NC(=O)Nc2ccc3c(c2)OCCCO3)c(C)c1
InChIInChI=1S/C22H23N5O4S/c1-14-4-6-17(15(2)10-14)27-13-23-26-22(27)32-12-20(28)25-21(29)24-16-5-7-18-19(11-16)31-9-3-8-30-18/h4-7,10-11,13H,3,8-9,12H2,1-2H3,(H2,24,25,28,29)
InChIKeyLEJWBDMDWSTKLC-UHFFFAOYSA-N
MW453.52 g/mol
LogP3.49
Rot. Bonds5

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

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 35458029) has the molecular formula C22H23N5O4S and a molecular weight of 453.52 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID35458029
Molecular FormulaC22H23N5O4S
Molecular Weight453.52 g/mol
Exact Mass453.15
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2cnnc2SCC(=O)NC(=O)Nc2ccc3c(c2)OCCCO3)c(C)c1
InChIInChI=1S/C22H23N5O4S/c1-14-4-6-17(15(2)10-14)27-13-23-26-22(27)32-12-20(28)25-21(29)24-16-5-7-18-19(11-16)31-9-3-8-30-18/h4-7,10-11,13H,3,8-9,12H2,1-2H3,(H2,24,25,28,29)
InChIKeyLEJWBDMDWSTKLC-UHFFFAOYSA-N
XLogP3.49
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(2,4-dimethylphenyl)carbamoyl]-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40583448
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2573026
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 27160155
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-[(2,4-dimethylphenyl)carbamoyl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41424446
2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 40583843
2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 40583670
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-(4-acetamidophenyl)sulfanyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)acetamide
CID 35431659
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18099854
N-(2,6-dimethylphenyl)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40583799
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

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 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) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)-2-[[4-(2,4-dimethylphenyl)-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-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-n2cnnc2SCC(=O)NC(=O)Nc2ccc3c(c2)OCCCO3)c(C)c1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is LEJWBDMDWSTKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4S/c1-14-4-6-17(15(2)10-14)27-13-23-26-22(27)32-12-20(28)25-21(29)24-16-5-7-18-19(11-16)31-9-3-8-30-18/h4-7,10-11,13H,3,8-9,12H2,1-2H3,(H2,24,25,28,29).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 453.52 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 35458029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).