2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C22H18N4O3S — CID 1432458

IUPAC2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESO=C(CSc1ncccc1-c1nc2ccccc2[nH]1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H18N4O3S/c27-20(24-14-7-8-18-19(12-14)29-11-10-28-18)13-30-22-15(4-3-9-23-22)21-25-16-5-1-2-6-17(16)26-21/h1-9,12H,10-11,13H2,(H,24,27)(H,25,26)
InChIKeyHVZASZSQZRLVTF-UHFFFAOYSA-N
MW418.48 g/mol
LogP4.13
Rot. Bonds5

About 2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 1432458) has the molecular formula C22H18N4O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is 2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

Compound Name2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
PubChem CID1432458
Molecular FormulaC22H18N4O3S
Molecular Weight418.48 g/mol
Exact Mass418.11
IUPAC Name2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESO=C(CSc1ncccc1-c1nc2ccccc2[nH]1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H18N4O3S/c27-20(24-14-7-8-18-19(12-14)29-11-10-28-18)13-30-22-15(4-3-9-23-22)21-25-16-5-1-2-6-17(16)26-21/h1-9,12H,10-11,13H2,(H,24,27)(H,25,26)
InChIKeyHVZASZSQZRLVTF-UHFFFAOYSA-N
XLogP4.13
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The IUPAC name of 2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 1432458) is 2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.
What is the SMILES notation for 2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The canonical SMILES for 2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is O=C(CSc1ncccc1-c1nc2ccccc2[nH]1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The InChIKey is HVZASZSQZRLVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3S/c27-20(24-14-7-8-18-19(12-14)29-11-10-28-18)13-30-22-15(4-3-9-23-22)21-25-16-5-1-2-6-17(16)26-21/h1-9,12H,10-11,13H2,(H,24,27)(H,25,26).
What are the key properties of 2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 418.48 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 1432458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).