2-[1-(1,3-benzodioxol-5-ylmethyl)imidazol-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide

C16H19N3O4S — CID 7151085

IUPAC2-[1-(1,3-benzodioxol-5-ylmethyl)imidazol-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CSc1nccn1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C16H19N3O4S/c1-21-7-5-17-15(20)10-24-16-18-4-6-19(16)9-12-2-3-13-14(8-12)23-11-22-13/h2-4,6,8H,5,7,9-11H2,1H3,(H,17,20)
InChIKeyQBIGEGINNWOTGP-UHFFFAOYSA-N
MW349.41 g/mol
LogP1.51
Rot. Bonds8

About 2-[1-(1,3-benzodioxol-5-ylmethyl)imidazol-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide

2-[1-(1,3-benzodioxol-5-ylmethyl)imidazol-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide (PubChem CID 7151085) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is 2-[1-(1,3-benzodioxol-5-ylmethyl)imidazol-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[1-(1,3-benzodioxol-5-ylmethyl)imidazol-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
PubChem CID7151085
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name2-[1-(1,3-benzodioxol-5-ylmethyl)imidazol-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CSc1nccn1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C16H19N3O4S/c1-21-7-5-17-15(20)10-24-16-18-4-6-19(16)9-12-2-3-13-14(8-12)23-11-22-13/h2-4,6,8H,5,7,9-11H2,1H3,(H,17,20)
InChIKeyQBIGEGINNWOTGP-UHFFFAOYSA-N
XLogP1.51
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Kd7040
CID 11646432
N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-(pyrimidin-2-ylsulfanyl)acetamide
CID 2079472
2-[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanyl-N-propylacetamide
CID 7151044
N-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-N-(tetrahydro-furan-2-ylmethyl)-N'-thiazol-2-yl-succinamide
CID 652542
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
Ethyl 2-[3-(1,3-benzodioxol-5-ylmethylamino)propyl-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)amino]acetate
CID 11532357
2-[{3-[(Benzo[1,3]dioxol-5-ylmethyl)-amino]-propyl}-(3-imidazol-1-yl-[1,2,4]thiadiazol-5-yl)-amino]-acetamide
CID 11546144
2-[3-(1,3-benzodioxol-5-ylmethylamino)propyl-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)amino]-N-methylacetamide
CID 11590027
[{3-[(Benzo[1,3]dioxol-5-ylmethyl)-amino]-propyl}-(3-imidazol-1-yl-[1,2,4]thiadiazol-5-yl)-amino]-acetonitrile
CID 11625423
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-propylpropane-1,3-diamine
CID 11639946
N-(1,3-benzodioxol-5-ylmethyl)-N'-cyclopropyl-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)propane-1,3-diamine
CID 11654166
ethyl 4-(1,3-benzodioxol-5-yl)-6-{[(1-methyl-1H-imidazol-2-yl)thio]methyl}-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2979288

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzodioxol-5-ylmethyl)imidazol-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[1-(1,3-benzodioxol-5-ylmethyl)imidazol-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide (CID 7151085) is 2-[1-(1,3-benzodioxol-5-ylmethyl)imidazol-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[1-(1,3-benzodioxol-5-ylmethyl)imidazol-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[1-(1,3-benzodioxol-5-ylmethyl)imidazol-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide is COCCNC(=O)CSc1nccn1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[1-(1,3-benzodioxol-5-ylmethyl)imidazol-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide?
The InChIKey is QBIGEGINNWOTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-21-7-5-17-15(20)10-24-16-18-4-6-19(16)9-12-2-3-13-14(8-12)23-11-22-13/h2-4,6,8H,5,7,9-11H2,1H3,(H,17,20).
What are the key properties of 2-[1-(1,3-benzodioxol-5-ylmethyl)imidazol-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide?
2-[1-(1,3-benzodioxol-5-ylmethyl)imidazol-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide has a molecular weight of 349.41 g/mol, XLogP of 1.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-benzodioxol-5-ylmethyl)imidazol-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 7151085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).