N-(1,3-benzodioxol-5-ylmethyl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide

C16H14N4O3S — CID 728900

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide
SMILESO=C(CSc1nc2ncccc2[nH]1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H14N4O3S/c21-14(8-24-16-19-11-2-1-5-17-15(11)20-16)18-7-10-3-4-12-13(6-10)23-9-22-12/h1-6H,7-9H2,(H,18,21)(H,17,19,20)
InChIKeyCUNDRNOZDAGYEI-UHFFFAOYSA-N
MW342.38 g/mol
LogP2.10
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide (PubChem CID 728900) has the molecular formula C16H14N4O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide
PubChem CID728900
Molecular FormulaC16H14N4O3S
Molecular Weight342.38 g/mol
Exact Mass342.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide
SMILESO=C(CSc1nc2ncccc2[nH]1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H14N4O3S/c21-14(8-24-16-19-11-2-1-5-17-15(11)20-16)18-7-10-3-4-12-13(6-10)23-9-22-12/h1-6H,7-9H2,(H,18,21)(H,17,19,20)
InChIKeyCUNDRNOZDAGYEI-UHFFFAOYSA-N
XLogP2.10
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 39922095
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 17431563
N-(1,3-benzodioxol-5-ylmethyl)-2-quinolin-8-ylacetamide
CID 51306954
N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(3-phenyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]sulfanyl]acetamide
CID 53156209
N-(1,3-benzodioxol-5-ylmethyl)-2-(6-pyrazol-1-ylpyridazin-3-yl)sulfanylacetamide
CID 56766215
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide
CID 135637177
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3968822
2-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 25347930
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 1081020
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 1265699
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 585471
N-(1,3-benzodioxol-5-ylmethyl)-2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 136637681

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide (CID 728900) is N-(1,3-benzodioxol-5-ylmethyl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide is O=C(CSc1nc2ncccc2[nH]1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide?
The InChIKey is CUNDRNOZDAGYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S/c21-14(8-24-16-19-11-2-1-5-17-15(11)20-16)18-7-10-3-4-12-13(6-10)23-9-22-12/h1-6H,7-9H2,(H,18,21)(H,17,19,20).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide has a molecular weight of 342.38 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide is sourced from PubChem (CID 728900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).