N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H21N5O3S — CID 3262060

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccccc1-n1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1cccnc1
InChIInChI=1S/C24H21N5O3S/c1-16-5-2-3-7-19(16)29-23(17-6-4-10-25-14-17)27-28-24(29)33-15-22(30)26-18-8-9-20-21(13-18)32-12-11-31-20/h2-10,13-14H,11-12,15H2,1H3,(H,26,30)
InChIKeyWHEDAEBRZLXJRP-UHFFFAOYSA-N
MW459.53 g/mol
LogP4.14
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3262060) has the molecular formula C24H21N5O3S and a molecular weight of 459.53 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3262060
Molecular FormulaC24H21N5O3S
Molecular Weight459.53 g/mol
Exact Mass459.14
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccccc1-n1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1cccnc1
InChIInChI=1S/C24H21N5O3S/c1-16-5-2-3-7-19(16)29-23(17-6-4-10-25-14-17)27-28-24(29)33-15-22(30)26-18-8-9-20-21(13-18)32-12-11-31-20/h2-10,13-14H,11-12,15H2,1H3,(H,26,30)
InChIKeyWHEDAEBRZLXJRP-UHFFFAOYSA-N
XLogP4.14
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16534052
N-(3,4-dimethoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16534113
N-(3-bromophenyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16534098
N-(1,3-benzodioxol-5-yl)-2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2435094
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 17047401
2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 2360469
N-cyclopropyl-3-[[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 46668683
N-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55863568
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2604347
N-(3-methylbutyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2604325
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide
CID 27766294
N-(dicyclopropylmethyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30982915

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3262060) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccccc1-n1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1cccnc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is WHEDAEBRZLXJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3S/c1-16-5-2-3-7-19(16)29-23(17-6-4-10-25-14-17)27-28-24(29)33-15-22(30)26-18-8-9-20-21(13-18)32-12-11-31-20/h2-10,13-14H,11-12,15H2,1H3,(H,26,30).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 459.53 g/mol, XLogP of 4.14, 6 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-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3262060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).