N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-1,3-benzodioxole-5-carboxamide

C19H16FN3O3S — CID 7184615

IUPACN-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCCSc1ncc(-c2ccc(F)cc2)[nH]1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H16FN3O3S/c20-14-4-1-12(2-5-14)15-10-22-19(23-15)27-8-7-21-18(24)13-3-6-16-17(9-13)26-11-25-16/h1-6,9-10H,7-8,11H2,(H,21,24)(H,22,23)
InChIKeyXWKVCLHCAFOXLU-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.47
Rot. Bonds6

About N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-1,3-benzodioxole-5-carboxamide

N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 7184615) has the molecular formula C19H16FN3O3S and a molecular weight of 385.42 g/mol. Its IUPAC name is N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID7184615
Molecular FormulaC19H16FN3O3S
Molecular Weight385.42 g/mol
Exact Mass385.09
IUPAC NameN-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCCSc1ncc(-c2ccc(F)cc2)[nH]1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H16FN3O3S/c20-14-4-1-12(2-5-14)15-10-22-19(23-15)27-8-7-21-18(24)13-3-6-16-17(9-13)26-11-25-16/h1-6,9-10H,7-8,11H2,(H,21,24)(H,22,23)
InChIKeyXWKVCLHCAFOXLU-UHFFFAOYSA-N
XLogP3.47
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-(1,3-Benzodioxol-5-yl)-5-(2-pyridinyl)-1H-imidazol-2-yl)benzamide
CID 4521392
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)-1-(1,3-benzodioxol-5-yl)ethanone
CID 659110
2-(1H-benzimidazol-2-ylsulfanyl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 1505274
N-[[4-(1,3-benzodioxol-5-yl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-2-yl]methyl]benzamide
CID 136042363
1-(1,3-benzodioxol-5-yl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)ethanone
CID 1994311
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenylimidazol-2-yl)sulfanylacetamide
CID 3244093
N-(4-(2,3-dihydroimidazo[2,1-b]thiazol-6-yl)phenyl)benzo[d][1,3]dioxole-5-carboxamide
CID 7151304
N-(1-Benzo[1,3]dioxol-5-ylmethyl-piperidin-4-yl)-2-[(3H-imidazol-4-ylmethyl)-amino]-benzamide
CID 44403547
N-[2-(1H-imidazol-5-yl)ethyl]-3,4-dimethoxybenzamide
CID 8030810
N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 25233065
4-[4-(1,3-benzodioxol-5-yl)-5-(1,3-thiazol-2-yl)-1H-imidazol-2-yl]benzamide
CID 57403566

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-1,3-benzodioxole-5-carboxamide (CID 7184615) is N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-1,3-benzodioxole-5-carboxamide is O=C(NCCSc1ncc(-c2ccc(F)cc2)[nH]1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is XWKVCLHCAFOXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O3S/c20-14-4-1-12(2-5-14)15-10-22-19(23-15)27-8-7-21-18(24)13-3-6-16-17(9-13)26-11-25-16/h1-6,9-10H,7-8,11H2,(H,21,24)(H,22,23).
What are the key properties of N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 385.42 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 7184615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).