N-(1,3-benzodioxol-5-ylmethyl)-2-[1-butyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanylacetamide

C23H24FN3O3S — CID 3546093

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[1-butyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanylacetamide
SMILESCCCCn1c(-c2ccc(F)cc2)cnc1SCC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H24FN3O3S/c1-2-3-10-27-19(17-5-7-18(24)8-6-17)13-26-23(27)31-14-22(28)25-12-16-4-9-20-21(11-16)30-15-29-20/h4-9,11,13H,2-3,10,12,14-15H2,1H3,(H,25,28)
InChIKeyALXNUHZPZQOZPE-UHFFFAOYSA-N
MW441.53 g/mol
LogP4.63
Rot. Bonds9

About N-(1,3-benzodioxol-5-ylmethyl)-2-[1-butyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanylacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[1-butyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanylacetamide (PubChem CID 3546093) has the molecular formula C23H24FN3O3S and a molecular weight of 441.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[1-butyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[1-butyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanylacetamide
PubChem CID3546093
Molecular FormulaC23H24FN3O3S
Molecular Weight441.53 g/mol
Exact Mass441.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[1-butyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanylacetamide
SMILESCCCCn1c(-c2ccc(F)cc2)cnc1SCC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H24FN3O3S/c1-2-3-10-27-19(17-5-7-18(24)8-6-17)13-26-23(27)31-14-22(28)25-12-16-4-9-20-21(11-16)30-15-29-20/h4-9,11,13H,2-3,10,12,14-15H2,1H3,(H,25,28)
InChIKeyALXNUHZPZQOZPE-UHFFFAOYSA-N
XLogP4.63
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'}

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Related Compounds

2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 7989629
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4840271
[(1R)-1-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-4-butyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 2541873
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1172916
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-propyltetrazol-5-yl)sulfanylacetamide
CID 648292
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 1081020
N-(1,3-benzodioxol-5-ylmethyl)-2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetamide
CID 42739340
2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide
CID 46815076
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8987610
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2694823
N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-fluorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 982618
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methylamino]acetamide
CID 108997703

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-butyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-butyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanylacetamide (CID 3546093) is N-(1,3-benzodioxol-5-ylmethyl)-2-[1-butyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-butyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-butyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanylacetamide is CCCCn1c(-c2ccc(F)cc2)cnc1SCC(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-butyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanylacetamide?
The InChIKey is ALXNUHZPZQOZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O3S/c1-2-3-10-27-19(17-5-7-18(24)8-6-17)13-26-23(27)31-14-22(28)25-12-16-4-9-20-21(11-16)30-15-29-20/h4-9,11,13H,2-3,10,12,14-15H2,1H3,(H,25,28).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-butyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-butyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanylacetamide has a molecular weight of 441.53 g/mol, XLogP of 4.63, 9 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-butyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 3546093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).