2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]acetamide

C21H21N3O3S2 — CID 56520297

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]acetamide
SMILESO=C(CSc1ccc2c(c1)OCCO2)NCCCc1nc(-c2ccncc2)cs1
InChIInChI=1S/C21H21N3O3S2/c25-20(14-28-16-3-4-18-19(12-16)27-11-10-26-18)23-7-1-2-21-24-17(13-29-21)15-5-8-22-9-6-15/h3-6,8-9,12-13H,1-2,7,10-11,14H2,(H,23,25)
InChIKeyZJRXMSMYNHWKRC-UHFFFAOYSA-N
MW427.55 g/mol
LogP3.82
Rot. Bonds8

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]acetamide

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]acetamide (PubChem CID 56520297) has the molecular formula C21H21N3O3S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]acetamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]acetamide
PubChem CID56520297
Molecular FormulaC21H21N3O3S2
Molecular Weight427.55 g/mol
Exact Mass427.10
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]acetamide
SMILESO=C(CSc1ccc2c(c1)OCCO2)NCCCc1nc(-c2ccncc2)cs1
InChIInChI=1S/C21H21N3O3S2/c25-20(14-28-16-3-4-18-19(12-16)27-11-10-26-18)23-7-1-2-21-24-17(13-29-21)15-5-8-22-9-6-15/h3-6,8-9,12-13H,1-2,7,10-11,14H2,(H,23,25)
InChIKeyZJRXMSMYNHWKRC-UHFFFAOYSA-N
XLogP3.82
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]acetamide?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]acetamide (CID 56520297) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]acetamide.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]acetamide?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]acetamide is O=C(CSc1ccc2c(c1)OCCO2)NCCCc1nc(-c2ccncc2)cs1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]acetamide?
The InChIKey is ZJRXMSMYNHWKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S2/c25-20(14-28-16-3-4-18-19(12-16)27-11-10-26-18)23-7-1-2-21-24-17(13-29-21)15-5-8-22-9-6-15/h3-6,8-9,12-13H,1-2,7,10-11,14H2,(H,23,25).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]acetamide?
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]acetamide has a molecular weight of 427.55 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]acetamide is sourced from PubChem (CID 56520297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).