2-(4-tert-butylphenyl)sulfanyl-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide

C23H26FN3OS — CID 55500150

IUPAC2-(4-tert-butylphenyl)sulfanyl-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
SMILESCn1ccnc1C(NC(=O)CSc1ccc(C(C)(C)C)cc1)c1ccc(F)cc1
InChIInChI=1S/C23H26FN3OS/c1-23(2,3)17-7-11-19(12-8-17)29-15-20(28)26-21(22-25-13-14-27(22)4)16-5-9-18(24)10-6-16/h5-14,21H,15H2,1-4H3,(H,26,28)
InChIKeyHMCZLQCWSFTDAJ-UHFFFAOYSA-N
MW411.55 g/mol
LogP4.85
Rot. Bonds6

About 2-(4-tert-butylphenyl)sulfanyl-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide

2-(4-tert-butylphenyl)sulfanyl-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide (PubChem CID 55500150) has the molecular formula C23H26FN3OS and a molecular weight of 411.55 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)sulfanyl-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)sulfanyl-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
PubChem CID55500150
Molecular FormulaC23H26FN3OS
Molecular Weight411.55 g/mol
Exact Mass411.18
IUPAC Name2-(4-tert-butylphenyl)sulfanyl-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
SMILESCn1ccnc1C(NC(=O)CSc1ccc(C(C)(C)C)cc1)c1ccc(F)cc1
InChIInChI=1S/C23H26FN3OS/c1-23(2,3)17-7-11-19(12-8-17)29-15-20(28)26-21(22-25-13-14-27(22)4)16-5-9-18(24)10-6-16/h5-14,21H,15H2,1-4H3,(H,26,28)
InChIKeyHMCZLQCWSFTDAJ-UHFFFAOYSA-N
XLogP4.85
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-2-phenylsulfanylacetamide
CID 40809503
3-(4-fluorophenyl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]butanamide
CID 55925130
N-[(4-tert-butylphenyl)-(1-methylimidazol-2-yl)methyl]-2,2,2-trifluoroacetamide
CID 110429504
2-(4-chlorophenyl)sulfanyl-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 24535478
2-(4-cyanoanilino)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 134036404
N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-methoxypropanamide
CID 110429258
2-(3,4-dichlorophenyl)-N-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 25358319
N-[2-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-4-methylbenzamide
CID 25358357
N-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(2-methylphenyl)acetamide
CID 25338605
2-(3-fluorophenyl)-N-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 40952505
N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-methylbutanamide
CID 51331957
2-(2,6-dimethylphenoxy)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 51260009

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)sulfanyl-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide?
The IUPAC name of 2-(4-tert-butylphenyl)sulfanyl-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide (CID 55500150) is 2-(4-tert-butylphenyl)sulfanyl-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide.
What is the SMILES notation for 2-(4-tert-butylphenyl)sulfanyl-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide?
The canonical SMILES for 2-(4-tert-butylphenyl)sulfanyl-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide is Cn1ccnc1C(NC(=O)CSc1ccc(C(C)(C)C)cc1)c1ccc(F)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)sulfanyl-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide?
The InChIKey is HMCZLQCWSFTDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3OS/c1-23(2,3)17-7-11-19(12-8-17)29-15-20(28)26-21(22-25-13-14-27(22)4)16-5-9-18(24)10-6-16/h5-14,21H,15H2,1-4H3,(H,26,28).
What are the key properties of 2-(4-tert-butylphenyl)sulfanyl-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide?
2-(4-tert-butylphenyl)sulfanyl-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide has a molecular weight of 411.55 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)sulfanyl-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide is sourced from PubChem (CID 55500150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).