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

C22H24FN3OS — CID 18207516

IUPAC3-(3,4-dimethylphenyl)sulfanyl-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
SMILESCc1ccc(SCCC(=O)NC(c2ccccc2F)c2nccn2C)cc1C
InChIInChI=1S/C22H24FN3OS/c1-15-8-9-17(14-16(15)2)28-13-10-20(27)25-21(22-24-11-12-26(22)3)18-6-4-5-7-19(18)23/h4-9,11-12,14,21H,10,13H2,1-3H3,(H,25,27)
InChIKeyTVVYVELCOLCYLS-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.56
Rot. Bonds7

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

3-(3,4-dimethylphenyl)sulfanyl-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide (PubChem CID 18207516) has the molecular formula C22H24FN3OS and a molecular weight of 397.52 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)sulfanyl-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)sulfanyl-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
PubChem CID18207516
Molecular FormulaC22H24FN3OS
Molecular Weight397.52 g/mol
Exact Mass397.16
IUPAC Name3-(3,4-dimethylphenyl)sulfanyl-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
SMILESCc1ccc(SCCC(=O)NC(c2ccccc2F)c2nccn2C)cc1C
InChIInChI=1S/C22H24FN3OS/c1-15-8-9-17(14-16(15)2)28-13-10-20(27)25-21(22-24-11-12-26(22)3)18-6-4-5-7-19(18)23/h4-9,11-12,14,21H,10,13H2,1-3H3,(H,25,27)
InChIKeyTVVYVELCOLCYLS-UHFFFAOYSA-N
XLogP4.56
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-difluorophenyl)sulfanyl-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 18102508
3-(2-fluorophenyl)-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 37295393
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 18102488
2-(2,6-dimethylphenoxy)-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 17417006
2-(3,4-dichlorophenyl)-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 25346268
3-amino-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]butanamide;dihydrochloride
CID 119837361
2-(2-fluorophenoxy)-N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 25352041
2-(2-chlorophenyl)-N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 40953992
3-(4-fluorophenyl)sulfanyl-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 51269278
2-(2,6-dichlorophenyl)-N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 25325328
1-[(1R)-1-(2-fluorophenyl)ethyl]-3-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 36517557
N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-(4-methylphenyl)sulfanylacetamide
CID 51269487

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)sulfanyl-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide?
The IUPAC name of 3-(3,4-dimethylphenyl)sulfanyl-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide (CID 18207516) is 3-(3,4-dimethylphenyl)sulfanyl-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide.
What is the SMILES notation for 3-(3,4-dimethylphenyl)sulfanyl-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide?
The canonical SMILES for 3-(3,4-dimethylphenyl)sulfanyl-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide is Cc1ccc(SCCC(=O)NC(c2ccccc2F)c2nccn2C)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)sulfanyl-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide?
The InChIKey is TVVYVELCOLCYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3OS/c1-15-8-9-17(14-16(15)2)28-13-10-20(27)25-21(22-24-11-12-26(22)3)18-6-4-5-7-19(18)23/h4-9,11-12,14,21H,10,13H2,1-3H3,(H,25,27).
What are the key properties of 3-(3,4-dimethylphenyl)sulfanyl-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide?
3-(3,4-dimethylphenyl)sulfanyl-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide has a molecular weight of 397.52 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)sulfanyl-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide is sourced from PubChem (CID 18207516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).