3-(4-fluorophenyl)sulfanyl-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide

C21H22FN3O2S — CID 51269278

IUPAC3-(4-fluorophenyl)sulfanyl-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide
SMILESCOc1cccc(C(NC(=O)CCSc2ccc(F)cc2)c2nccn2C)c1
InChIInChI=1S/C21H22FN3O2S/c1-25-12-11-23-21(25)20(15-4-3-5-17(14-15)27-2)24-19(26)10-13-28-18-8-6-16(22)7-9-18/h3-9,11-12,14,20H,10,13H2,1-2H3,(H,24,26)
InChIKeyPKBLHKLJMZTVKW-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.96
Rot. Bonds8

About 3-(4-fluorophenyl)sulfanyl-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide

3-(4-fluorophenyl)sulfanyl-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide (PubChem CID 51269278) has the molecular formula C21H22FN3O2S and a molecular weight of 399.49 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfanyl-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)sulfanyl-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide
PubChem CID51269278
Molecular FormulaC21H22FN3O2S
Molecular Weight399.49 g/mol
Exact Mass399.14
IUPAC Name3-(4-fluorophenyl)sulfanyl-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide
SMILESCOc1cccc(C(NC(=O)CCSc2ccc(F)cc2)c2nccn2C)c1
InChIInChI=1S/C21H22FN3O2S/c1-25-12-11-23-21(25)20(15-4-3-5-17(14-15)27-2)24-19(26)10-13-28-18-8-6-16(22)7-9-18/h3-9,11-12,14,20H,10,13H2,1-2H3,(H,24,26)
InChIKeyPKBLHKLJMZTVKW-UHFFFAOYSA-N
XLogP3.96
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-methoxyphenyl)-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 51269269
N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-phenylacetamide
CID 40720270
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 55759241
N-[3-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 55533026
2-(2-chloro-6-fluorophenyl)-N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 40797865
2-(2,4-dimethoxyphenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 46528435
3-indol-1-yl-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 51334347
4-(4-bromophenyl)-N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide
CID 31505126
7-fluoro-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 42895932
N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-(4-phenylphenyl)acetamide
CID 25350189
N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(4-methoxyphenoxy)acetamide
CID 46528259
N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-methoxypropanamide
CID 110429258

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)sulfanyl-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide?
The IUPAC name of 3-(4-fluorophenyl)sulfanyl-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide (CID 51269278) is 3-(4-fluorophenyl)sulfanyl-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide.
What is the SMILES notation for 3-(4-fluorophenyl)sulfanyl-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide?
The canonical SMILES for 3-(4-fluorophenyl)sulfanyl-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide is COc1cccc(C(NC(=O)CCSc2ccc(F)cc2)c2nccn2C)c1.
What is the InChIKey of 3-(4-fluorophenyl)sulfanyl-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide?
The InChIKey is PKBLHKLJMZTVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2S/c1-25-12-11-23-21(25)20(15-4-3-5-17(14-15)27-2)24-19(26)10-13-28-18-8-6-16(22)7-9-18/h3-9,11-12,14,20H,10,13H2,1-2H3,(H,24,26).
What are the key properties of 3-(4-fluorophenyl)sulfanyl-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide?
3-(4-fluorophenyl)sulfanyl-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide has a molecular weight of 399.49 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)sulfanyl-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide is sourced from PubChem (CID 51269278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).