N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(1-cyclopropylimidazol-2-yl)sulfanylacetamide

C17H19N3O3S — CID 42930954

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(1-cyclopropylimidazol-2-yl)sulfanylacetamide
SMILESCC(NC(=O)CSc1nccn1C1CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H19N3O3S/c1-11(12-2-5-14-15(8-12)23-10-22-14)19-16(21)9-24-17-18-6-7-20(17)13-3-4-13/h2,5-8,11,13H,3-4,9-10H2,1H3,(H,19,21)
InChIKeyNCWVHKIYMQXGKE-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.92
Rot. Bonds6

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(1-cyclopropylimidazol-2-yl)sulfanylacetamide

N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(1-cyclopropylimidazol-2-yl)sulfanylacetamide (PubChem CID 42930954) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(1-cyclopropylimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(1-cyclopropylimidazol-2-yl)sulfanylacetamide
PubChem CID42930954
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(1-cyclopropylimidazol-2-yl)sulfanylacetamide
SMILESCC(NC(=O)CSc1nccn1C1CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H19N3O3S/c1-11(12-2-5-14-15(8-12)23-10-22-14)19-16(21)9-24-17-18-6-7-20(17)13-3-4-13/h2,5-8,11,13H,3-4,9-10H2,1H3,(H,19,21)
InChIKeyNCWVHKIYMQXGKE-UHFFFAOYSA-N
XLogP2.92
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(1-cyclopropylimidazol-2-yl)sulfanylacetamide
CID 43040945
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide
CID 9437476
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-(1-cyclopropylimidazol-2-yl)sulfanylacetamide
CID 42260896
2-(1-cyclopropylimidazol-2-yl)sulfanyl-N-(2-methylpropyl)acetamide
CID 43038478
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2,4,6-trimethylphenyl)sulfanylacetamide
CID 84984720
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 16540605
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16529770
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chloroacetamide
CID 3554698
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
CID 35079410
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-methylpiperidin-1-yl)acetamide
CID 8543601
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 29433713
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(propylamino)acetamide
CID 60648461

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(1-cyclopropylimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(1-cyclopropylimidazol-2-yl)sulfanylacetamide (CID 42930954) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(1-cyclopropylimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(1-cyclopropylimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(1-cyclopropylimidazol-2-yl)sulfanylacetamide is CC(NC(=O)CSc1nccn1C1CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(1-cyclopropylimidazol-2-yl)sulfanylacetamide?
The InChIKey is NCWVHKIYMQXGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-11(12-2-5-14-15(8-12)23-10-22-14)19-16(21)9-24-17-18-6-7-20(17)13-3-4-13/h2,5-8,11,13H,3-4,9-10H2,1H3,(H,19,21).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(1-cyclopropylimidazol-2-yl)sulfanylacetamide?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(1-cyclopropylimidazol-2-yl)sulfanylacetamide has a molecular weight of 345.42 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(1-cyclopropylimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 42930954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).