5-[(4-fluorophenyl)methyl]-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1,3,4-thiadiazol-2-amine

C21H20FN5OS — CID 133466261

IUPAC5-[(4-fluorophenyl)methyl]-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(C(Nc2nnc(Cc3ccc(F)cc3)s2)c2nccn2C)cc1
InChIInChI=1S/C21H20FN5OS/c1-27-12-11-23-20(27)19(15-5-9-17(28-2)10-6-15)24-21-26-25-18(29-21)13-14-3-7-16(22)8-4-14/h3-12,19H,13H2,1-2H3,(H,24,26)
InChIKeyYOGCFMSESDQXKY-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.21
Rot. Bonds7

About 5-[(4-fluorophenyl)methyl]-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1,3,4-thiadiazol-2-amine

5-[(4-fluorophenyl)methyl]-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 133466261) has the molecular formula C21H20FN5OS and a molecular weight of 409.49 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1,3,4-thiadiazol-2-amine
PubChem CID133466261
Molecular FormulaC21H20FN5OS
Molecular Weight409.49 g/mol
Exact Mass409.14
IUPAC Name5-[(4-fluorophenyl)methyl]-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(C(Nc2nnc(Cc3ccc(F)cc3)s2)c2nccn2C)cc1
InChIInChI=1S/C21H20FN5OS/c1-27-12-11-23-20(27)19(15-5-9-17(28-2)10-6-15)24-21-26-25-18(29-21)13-14-3-7-16(22)8-4-14/h3-12,19H,13H2,1-2H3,(H,24,26)
InChIKeyYOGCFMSESDQXKY-UHFFFAOYSA-N
XLogP4.21
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 46528475
N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(3-methoxy-4-methylphenyl)acetamide
CID 25371569
N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3,5-dimethoxybenzamide
CID 46631561
4-methoxy-N-[(S)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]pyrimidin-2-amine
CID 35784614
[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]hydrazine
CID 105192712
2-(3,4-dichlorophenyl)-N-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 25358319
N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]cyclobutanecarboxamide
CID 46528505
2-fluoro-6-[[(R)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]benzonitrile
CID 35784561
3-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1,1-dimethylurea
CID 110429250
N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-methoxypropanamide
CID 110429258
N-[(S)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]tetrazolo[1,5-b]pyridazin-6-amine
CID 40939556
(1R)-N-benzyl-1-(4-fluorophenyl)-1-(1-methylimidazol-2-yl)methanamine
CID 92854408

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1,3,4-thiadiazol-2-amine (CID 133466261) is 5-[(4-fluorophenyl)methyl]-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1,3,4-thiadiazol-2-amine is COc1ccc(C(Nc2nnc(Cc3ccc(F)cc3)s2)c2nccn2C)cc1.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is YOGCFMSESDQXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5OS/c1-27-12-11-23-20(27)19(15-5-9-17(28-2)10-6-15)24-21-26-25-18(29-21)13-14-3-7-16(22)8-4-14/h3-12,19H,13H2,1-2H3,(H,24,26).
What are the key properties of 5-[(4-fluorophenyl)methyl]-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1,3,4-thiadiazol-2-amine?
5-[(4-fluorophenyl)methyl]-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 409.49 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 133466261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).