1,3-benzodioxol-5-yl-[2-(pyridin-3-ylmethylsulfanyl)-4,5-dihydroimidazol-1-yl]methanone

C17H15N3O3S — CID 4104191

IUPAC1,3-benzodioxol-5-yl-[2-(pyridin-3-ylmethylsulfanyl)-4,5-dihydroimidazol-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCN=C1SCc1cccnc1
InChIInChI=1S/C17H15N3O3S/c21-16(13-3-4-14-15(8-13)23-11-22-14)20-7-6-19-17(20)24-10-12-2-1-5-18-9-12/h1-5,8-9H,6-7,10-11H2
InChIKeyPOYYNTBOGURDSF-UHFFFAOYSA-N
MW341.39 g/mol
LogP2.56
Rot. Bonds3

About 1,3-benzodioxol-5-yl-[2-(pyridin-3-ylmethylsulfanyl)-4,5-dihydroimidazol-1-yl]methanone

1,3-benzodioxol-5-yl-[2-(pyridin-3-ylmethylsulfanyl)-4,5-dihydroimidazol-1-yl]methanone (PubChem CID 4104191) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[2-(pyridin-3-ylmethylsulfanyl)-4,5-dihydroimidazol-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[2-(pyridin-3-ylmethylsulfanyl)-4,5-dihydroimidazol-1-yl]methanone
PubChem CID4104191
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name1,3-benzodioxol-5-yl-[2-(pyridin-3-ylmethylsulfanyl)-4,5-dihydroimidazol-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCN=C1SCc1cccnc1
InChIInChI=1S/C17H15N3O3S/c21-16(13-3-4-14-15(8-13)23-11-22-14)20-7-6-19-17(20)24-10-12-2-1-5-18-9-12/h1-5,8-9H,6-7,10-11H2
InChIKeyPOYYNTBOGURDSF-UHFFFAOYSA-N
XLogP2.56
TPSA64.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-Pyridinyl)-1,3-benzodioxole-5-carboxamide
CID 591105
1-(1,3-Benzodioxol-5-yl)-2-pyridin-2-ylsulfanylethanone
CID 686441
N-(4-methylpyridin-2-yl)-1,3-benzodioxole-5-carboxamide
CID 1116221
N-(3-methyl-2-pyridinyl)-1,3-benzodioxole-5-carboxamide
CID 3413292
N-(3-pyridinylmethyl)-1,3-benzodioxole-5-carboxamide
CID 654053
N-(3-pyridinyl)-1,3-benzodioxole-5-carboxamide
CID 651992
4-(5-Benzo[1,3]dioxol-5-yl-[1,3,4]oxadiazol-2-ylsulfanylmethyl)-pyridine
CID 655290
1-(1,3-Benzodioxol-5-ylmethyl)-4-(3-pyridinylcarbonyl)piperazine
CID 704380
[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 780176
1-(1,3-Benzodioxol-5-ylcarbonyl)-4-(2-pyridinyl)piperazine
CID 2916912
methyl N-(1,3-benzodioxol-5-ylcarbonyl)-N-2-pyridinyl-beta-alaninate
CID 2947688
(3,5-Dimethoxyphenyl)-[2-(pyridin-3-ylmethylsulfanyl)-4,5-dihydroimidazol-1-yl]methanone
CID 3422135

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[2-(pyridin-3-ylmethylsulfanyl)-4,5-dihydroimidazol-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[2-(pyridin-3-ylmethylsulfanyl)-4,5-dihydroimidazol-1-yl]methanone (CID 4104191) is 1,3-benzodioxol-5-yl-[2-(pyridin-3-ylmethylsulfanyl)-4,5-dihydroimidazol-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[2-(pyridin-3-ylmethylsulfanyl)-4,5-dihydroimidazol-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[2-(pyridin-3-ylmethylsulfanyl)-4,5-dihydroimidazol-1-yl]methanone is O=C(c1ccc2c(c1)OCO2)N1CCN=C1SCc1cccnc1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[2-(pyridin-3-ylmethylsulfanyl)-4,5-dihydroimidazol-1-yl]methanone?
The InChIKey is POYYNTBOGURDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c21-16(13-3-4-14-15(8-13)23-11-22-14)20-7-6-19-17(20)24-10-12-2-1-5-18-9-12/h1-5,8-9H,6-7,10-11H2.
What are the key properties of 1,3-benzodioxol-5-yl-[2-(pyridin-3-ylmethylsulfanyl)-4,5-dihydroimidazol-1-yl]methanone?
1,3-benzodioxol-5-yl-[2-(pyridin-3-ylmethylsulfanyl)-4,5-dihydroimidazol-1-yl]methanone has a molecular weight of 341.39 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[2-(pyridin-3-ylmethylsulfanyl)-4,5-dihydroimidazol-1-yl]methanone is sourced from PubChem (CID 4104191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).