N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide

C24H27N5O4S — CID 43053112

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
SMILESCCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)CSc1nnc(-c2ccccc2)n1CC
InChIInChI=1S/C24H27N5O4S/c1-3-28(15-21(30)25-18-10-11-19-20(14-18)33-13-12-32-19)22(31)16-34-24-27-26-23(29(24)4-2)17-8-6-5-7-9-17/h5-11,14H,3-4,12-13,15-16H2,1-2H3,(H,25,30)
InChIKeyRCXZGHGSYQIEDE-UHFFFAOYSA-N
MW481.58 g/mol
LogP3.32
Rot. Bonds9

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide (PubChem CID 43053112) has the molecular formula C24H27N5O4S and a molecular weight of 481.58 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
PubChem CID43053112
Molecular FormulaC24H27N5O4S
Molecular Weight481.58 g/mol
Exact Mass481.18
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
SMILESCCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)CSc1nnc(-c2ccccc2)n1CC
InChIInChI=1S/C24H27N5O4S/c1-3-28(15-21(30)25-18-10-11-19-20(14-18)33-13-12-32-19)22(31)16-34-24-27-26-23(29(24)4-2)17-8-6-5-7-9-17/h5-11,14H,3-4,12-13,15-16H2,1-2H3,(H,25,30)
InChIKeyRCXZGHGSYQIEDE-UHFFFAOYSA-N
XLogP3.32
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071797
N,N-diethyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071679
N-(3,4-dimethylphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 996620
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-ethyl-5-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53127734
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2623241
N-(1,3-benzodioxol-5-yl)-2-[[5-[4-(diethylsulfamoyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1166686
2-[[5-(2,3-dihydro-1-benzofuran-6-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 71006614
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2618403
N,N-diethyl-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78763258
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55443695
2-[[2-(1,2-dihydroacenaphthylen-5-ylsulfanyl)acetyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2465562
2-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 6495499

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide (CID 43053112) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide is CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)CSc1nnc(-c2ccccc2)n1CC.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide?
The InChIKey is RCXZGHGSYQIEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4S/c1-3-28(15-21(30)25-18-10-11-19-20(14-18)33-13-12-32-19)22(31)16-34-24-27-26-23(29(24)4-2)17-8-6-5-7-9-17/h5-11,14H,3-4,12-13,15-16H2,1-2H3,(H,25,30).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide has a molecular weight of 481.58 g/mol, XLogP of 3.32, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide is sourced from PubChem (CID 43053112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).