(2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]propanamide

C19H16FN3O3S — CID 27736341

IUPAC(2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]propanamide
SMILESC[C@@H](Sc1ncc(-c2ccc(F)cc2)[nH]1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H16FN3O3S/c1-11(18(24)22-14-6-7-16-17(8-14)26-10-25-16)27-19-21-9-15(23-19)12-2-4-13(20)5-3-12/h2-9,11H,10H2,1H3,(H,21,23)(H,22,24)/t11-/m1/s1
InChIKeyKOCNXOISOTZEEE-LLVKDONJSA-N
MW385.42 g/mol
LogP4.06
Rot. Bonds5

About (2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]propanamide

(2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]propanamide (PubChem CID 27736341) has the molecular formula C19H16FN3O3S and a molecular weight of 385.42 g/mol. Its IUPAC name is (2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]propanamide
PubChem CID27736341
Molecular FormulaC19H16FN3O3S
Molecular Weight385.42 g/mol
Exact Mass385.09
IUPAC Name(2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]propanamide
SMILESC[C@@H](Sc1ncc(-c2ccc(F)cc2)[nH]1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H16FN3O3S/c1-11(18(24)22-14-6-7-16-17(8-14)26-10-25-16)27-19-21-9-15(23-19)12-2-4-13(20)5-3-12/h2-9,11H,10H2,1H3,(H,21,23)(H,22,24)/t11-/m1/s1
InChIKeyKOCNXOISOTZEEE-LLVKDONJSA-N
XLogP4.06
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropanamide
CID 42969500
N-(5-chloro-2-pyridinyl)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]propanamide
CID 46825569
N-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboxamide
CID 66497687
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide
CID 112778325
(2R)-N-(1,3-benzodioxol-5-yl)-2-hydroxypropanamide
CID 94681442
(2S)-N-(1,3-benzodioxol-5-yl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanamide
CID 9454338
(2R)-N-(1,3-benzodioxol-5-yl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanamide
CID 9454339
N'-(1,3-benzodioxol-5-yl)-N-[2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethyl]oxamide
CID 7184740
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7556761
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-[2-(4-fluoroanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41008670
(2R)-N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)sulfanylpropanamide
CID 2591470
(2S)-N-(1,3-benzodioxol-5-yl)-2-(2,4-dimethylphenyl)sulfanylpropanamide
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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]propanamide (CID 27736341) is (2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]propanamide is C[C@@H](Sc1ncc(-c2ccc(F)cc2)[nH]1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of (2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]propanamide?
The InChIKey is KOCNXOISOTZEEE-LLVKDONJSA-N. The full InChI is InChI=1S/C19H16FN3O3S/c1-11(18(24)22-14-6-7-16-17(8-14)26-10-25-16)27-19-21-9-15(23-19)12-2-4-13(20)5-3-12/h2-9,11H,10H2,1H3,(H,21,23)(H,22,24)/t11-/m1/s1.
What are the key properties of (2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]propanamide?
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]propanamide has a molecular weight of 385.42 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 27736341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).