2-[[5-([1,3]dioxolo[4,5-c]pyridin-6-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide

C21H23N5O3S — CID 71005988

IUPAC2-[[5-([1,3]dioxolo[4,5-c]pyridin-6-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1-c1cc2c(cn1)OCO2
InChIInChI=1S/C21H23N5O3S/c1-4-26-20(16-9-17-18(10-22-16)29-12-28-17)24-25-21(26)30-11-19(27)23-15-7-5-14(6-8-15)13(2)3/h5-10,13H,4,11-12H2,1-3H3,(H,23,27)
InChIKeyLTQZAHJQIACMIM-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.94
Rot. Bonds7

About 2-[[5-([1,3]dioxolo[4,5-c]pyridin-6-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide

2-[[5-([1,3]dioxolo[4,5-c]pyridin-6-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 71005988) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is 2-[[5-([1,3]dioxolo[4,5-c]pyridin-6-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-([1,3]dioxolo[4,5-c]pyridin-6-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
PubChem CID71005988
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Name2-[[5-([1,3]dioxolo[4,5-c]pyridin-6-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1-c1cc2c(cn1)OCO2
InChIInChI=1S/C21H23N5O3S/c1-4-26-20(16-9-17-18(10-22-16)29-12-28-17)24-25-21(26)30-11-19(27)23-15-7-5-14(6-8-15)13(2)3/h5-10,13H,4,11-12H2,1-3H3,(H,23,27)
InChIKeyLTQZAHJQIACMIM-UHFFFAOYSA-N
XLogP3.94
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[5-([1,3]dioxolo[4,5-c]pyridin-6-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide with MolForge

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Related Compounds

2-[(5-cyclopenta-1,4-dien-1-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 90369403
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 16503436
2-[[4-ethyl-5-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 90369414
2-[[5-(5,6-dihydro-[1,3]dioxolo[4,5-b]pyridin-6-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 146616364
2-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 6495499
N-(1,3-benzodioxol-5-yl)-2-[[5-[4-(diethylsulfamoyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1166686
N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883775
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
2-[[4-ethyl-5-(1-methylimidazo[4,5-c]pyridin-6-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 71005999
2-[4-ethyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 3366607
2-[[4-ethyl-5-(5-nitro-2-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 71005994
N-(4-ethylphenyl)-2-[[4-ethyl-5-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 71006415

Frequently Asked Questions

What is the IUPAC name of 2-[[5-([1,3]dioxolo[4,5-c]pyridin-6-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[[5-([1,3]dioxolo[4,5-c]pyridin-6-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide (CID 71005988) is 2-[[5-([1,3]dioxolo[4,5-c]pyridin-6-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[[5-([1,3]dioxolo[4,5-c]pyridin-6-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[[5-([1,3]dioxolo[4,5-c]pyridin-6-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide is CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1-c1cc2c(cn1)OCO2.
What is the InChIKey of 2-[[5-([1,3]dioxolo[4,5-c]pyridin-6-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The InChIKey is LTQZAHJQIACMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-4-26-20(16-9-17-18(10-22-16)29-12-28-17)24-25-21(26)30-11-19(27)23-15-7-5-14(6-8-15)13(2)3/h5-10,13H,4,11-12H2,1-3H3,(H,23,27).
What are the key properties of 2-[[5-([1,3]dioxolo[4,5-c]pyridin-6-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
2-[[5-([1,3]dioxolo[4,5-c]pyridin-6-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 425.51 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-([1,3]dioxolo[4,5-c]pyridin-6-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 71005988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).