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

C21H25N5O3S — CID 146616364

IUPAC2-[[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
SMILESCCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1C1C=C2OCOC2=NC1
InChIInChI=1S/C21H25N5O3S/c1-4-26-19(15-9-17-20(22-10-15)29-12-28-17)24-25-21(26)30-11-18(27)23-16-7-5-14(6-8-16)13(2)3/h5-9,13,15H,4,10-12H2,1-3H3,(H,23,27)
InChIKeyGRYBFRSPTBNZBP-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.54
Rot. Bonds7

About 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

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 (PubChem CID 146616364) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID146616364
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC Name2-[[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
SMILESCCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1C1C=C2OCOC2=NC1
InChIInChI=1S/C21H25N5O3S/c1-4-26-19(15-9-17-20(22-10-15)29-12-28-17)24-25-21(26)30-11-18(27)23-16-7-5-14(6-8-16)13(2)3/h5-9,13,15H,4,10-12H2,1-3H3,(H,23,27)
InChIKeyGRYBFRSPTBNZBP-UHFFFAOYSA-N
XLogP3.54
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
methyl 3-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2,3-dihydropyridine-5-carboxylate
CID 146617076
2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 18774447
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-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 857466
2-[3-cyclopropyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide
CID 31028583
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
N-[[4-ethyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 5223028
2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 8987618
2-[[4-ethyl-5-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 90369414
methyl 4-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 8723742
2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 19633370

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1C1C=C2OCOC2=NC1.
What is the InChIKey of 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?
The InChIKey is GRYBFRSPTBNZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-4-26-19(15-9-17-20(22-10-15)29-12-28-17)24-25-21(26)30-11-18(27)23-16-7-5-14(6-8-16)13(2)3/h5-9,13,15H,4,10-12H2,1-3H3,(H,23,27).
What are the key properties of 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?
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 has a molecular weight of 427.53 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146616364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).