N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide

C16H14N4O3S — CID 665619

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide
SMILESO=C(CSc1nc2ncccc2[nH]1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H14N4O3S/c21-14(9-24-16-19-11-2-1-5-17-15(11)20-16)18-10-3-4-12-13(8-10)23-7-6-22-12/h1-5,8H,6-7,9H2,(H,18,21)(H,17,19,20)
InChIKeyPOZZKCSFQWMZNA-UHFFFAOYSA-N
MW342.38 g/mol
LogP2.46
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide (PubChem CID 665619) has the molecular formula C16H14N4O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide
PubChem CID665619
Molecular FormulaC16H14N4O3S
Molecular Weight342.38 g/mol
Exact Mass342.08
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide
SMILESO=C(CSc1nc2ncccc2[nH]1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H14N4O3S/c21-14(9-24-16-19-11-2-1-5-17-15(11)20-16)18-10-3-4-12-13(8-10)23-7-6-22-12/h1-5,8H,6-7,9H2,(H,18,21)(H,17,19,20)
InChIKeyPOZZKCSFQWMZNA-UHFFFAOYSA-N
XLogP2.46
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Pantoprazole sulfide
CID 9799341
N-Benzo[1,3]dioxol-5-yl-2-(3H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-acetamide
CID 586414
2-{[4-Allyl-5-(2-pyridinyl)-4H-1,2,4-triazol-3-YL]sulfanyl}-N-(2,3-dihydro-1,4-benzodioxin-6-YL)acetamide
CID 662853
N-(2,3-Dihydro-1,4-benzodioxin-6-YL)-2-((4-ethyl-5-(2-pyridinyl)-4H-1,2,4-triazol-3-YL)sulfanyl)acetamide
CID 663336
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-[5-(5,6-dimethyl-1H-benzoimidazol-2-yl)-pyridin-2-ylsulfanyl]-acetamide
CID 1432746
2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 2042300
2-(1H-benzimidazol-2-ylthio)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2365088
2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 3823294
2-[(6-chloro-3H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 3923762
N-(3,4-Dimethoxyphenyl)-2-{3H-imidazo[4,5-B]pyridin-2-ylsulfanyl}acetamide
CID 3260782
5-Methoxy-2-(2-pyridylmethylthio)benzimidazole
CID 4674678
5-(2,2,2-Trifluoroethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 15163492

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide (CID 665619) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide is O=C(CSc1nc2ncccc2[nH]1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide?
The InChIKey is POZZKCSFQWMZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S/c21-14(9-24-16-19-11-2-1-5-17-15(11)20-16)18-10-3-4-12-13(8-10)23-7-6-22-12/h1-5,8H,6-7,9H2,(H,18,21)(H,17,19,20).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide has a molecular weight of 342.38 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide is sourced from PubChem (CID 665619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).