N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenylimidazol-2-yl)sulfanylacetamide

C19H17N3O3S — CID 3244093

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenylimidazol-2-yl)sulfanylacetamide
SMILESO=C(CSc1nccn1-c1ccccc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H17N3O3S/c23-18(21-11-14-6-7-16-17(10-14)25-13-24-16)12-26-19-20-8-9-22(19)15-4-2-1-3-5-15/h1-10H,11-13H2,(H,21,23)
InChIKeyOUMJFUKPXVBQEN-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.01
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenylimidazol-2-yl)sulfanylacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenylimidazol-2-yl)sulfanylacetamide (PubChem CID 3244093) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenylimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenylimidazol-2-yl)sulfanylacetamide
PubChem CID3244093
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenylimidazol-2-yl)sulfanylacetamide
SMILESO=C(CSc1nccn1-c1ccccc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H17N3O3S/c23-18(21-11-14-6-7-16-17(10-14)25-13-24-16)12-26-19-20-8-9-22(19)15-4-2-1-3-5-15/h1-10H,11-13H2,(H,21,23)
InChIKeyOUMJFUKPXVBQEN-UHFFFAOYSA-N
XLogP3.01
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 710260
N-(1,3-benzodioxol-5-ylmethyl)-2-{[4-phenyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 661599
N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-(pyrimidin-2-ylsulfanyl)acetamide
CID 2079472
2-((1-(benzo[d][1,3]dioxol-5-ylmethyl)-1H-imidazol-2-yl)thio)-N-(2-methoxyethyl)acetamide
CID 7151085
N-[3-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 7151261
2-(1H-benzimidazol-2-ylsulfanyl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 1505274
N-Benzo[1,3]dioxol-5-ylmethyl-2-[4-(4-fluoro-phenyl)-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 1150213
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 3508116
N-(1,3-benzodioxol-5-ylmethyl)-2-[1,3-benzodioxol-5-ylmethyl-[2-(4-imidazol-1-ylphenoxy)ethyl]amino]acetamide
CID 10007136
N-[2-(4-(imidazol-1-yl)phenoxy)ethyl]-N-[(1,3-benzodioxol-5-yl)methyl]amine
CID 10019960
2-[{3-[(Benzo[1,3]dioxol-5-ylmethyl)-amino]-propyl}-(3-imidazol-1-yl-[1,2,4]thiadiazol-5-yl)-amino]-n,n-dimethyl-acetamide
CID 11532340
2-[{3-[(Benzo[1,3]dioxol-5-ylmethyl)-amino]-propyl}-(3-imidazol-1-yl-[1,2,4]thiadiazol-5-yl)-amino]-acetamide
CID 11546144

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenylimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenylimidazol-2-yl)sulfanylacetamide (CID 3244093) is N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenylimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenylimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenylimidazol-2-yl)sulfanylacetamide is O=C(CSc1nccn1-c1ccccc1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenylimidazol-2-yl)sulfanylacetamide?
The InChIKey is OUMJFUKPXVBQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S/c23-18(21-11-14-6-7-16-17(10-14)25-13-24-16)12-26-19-20-8-9-22(19)15-4-2-1-3-5-15/h1-10H,11-13H2,(H,21,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenylimidazol-2-yl)sulfanylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenylimidazol-2-yl)sulfanylacetamide has a molecular weight of 367.43 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenylimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 3244093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).