2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(3-fluorophenyl)acetamide

C24H27FN6OS — CID 50772540

IUPAC2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(3-fluorophenyl)acetamide
SMILESCc1ccc(-c2nc3sc(N(C)CC(=O)Nc4cccc(F)c4)nn3c2NC(C)(C)C)cc1
InChIInChI=1S/C24H27FN6OS/c1-15-9-11-16(12-10-15)20-21(28-24(2,3)4)31-22(27-20)33-23(29-31)30(5)14-19(32)26-18-8-6-7-17(25)13-18/h6-13,28H,14H2,1-5H3,(H,26,32)
InChIKeyMRFBWMJPDJWEIS-UHFFFAOYSA-N
MW466.59 g/mol
LogP5.19
Rot. Bonds6

About 2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(3-fluorophenyl)acetamide

2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(3-fluorophenyl)acetamide (PubChem CID 50772540) has the molecular formula C24H27FN6OS and a molecular weight of 466.59 g/mol. Its IUPAC name is 2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(3-fluorophenyl)acetamide
PubChem CID50772540
Molecular FormulaC24H27FN6OS
Molecular Weight466.59 g/mol
Exact Mass466.20
IUPAC Name2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(3-fluorophenyl)acetamide
SMILESCc1ccc(-c2nc3sc(N(C)CC(=O)Nc4cccc(F)c4)nn3c2NC(C)(C)C)cc1
InChIInChI=1S/C24H27FN6OS/c1-15-9-11-16(12-10-15)20-21(28-24(2,3)4)31-22(27-20)33-23(29-31)30(5)14-19(32)26-18-8-6-7-17(25)13-18/h6-13,28H,14H2,1-5H3,(H,26,32)
InChIKeyMRFBWMJPDJWEIS-UHFFFAOYSA-N
XLogP5.19
TPSA74.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.59
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-butyl-2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetamide
CID 50772421
2-[[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(1-phenylethyl)acetamide
CID 50772220
2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[2-(diethylamino)ethyl]acetamide
CID 50772359
2-[[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[3-(diethylamino)propyl]acetamide
CID 50772483
1-(azepan-1-yl)-2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]ethanone
CID 50772130
2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(2-methyl-1-thiophen-2-ylpropyl)acetamide
CID 50772481
2-[[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(2-chlorophenyl)methyl]acetamide
CID 50772323
1-(azepan-1-yl)-2-[[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]ethanone
CID 50772443
2-[[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 95057028
N-(3-fluorophenyl)-2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide
CID 20893194
2-[[5-(tert-butylamino)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(1-phenylethyl)acetamide
CID 50772172
2-[[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 95057015

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(3-fluorophenyl)acetamide (CID 50772540) is 2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(3-fluorophenyl)acetamide is Cc1ccc(-c2nc3sc(N(C)CC(=O)Nc4cccc(F)c4)nn3c2NC(C)(C)C)cc1.
What is the InChIKey of 2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(3-fluorophenyl)acetamide?
The InChIKey is MRFBWMJPDJWEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6OS/c1-15-9-11-16(12-10-15)20-21(28-24(2,3)4)31-22(27-20)33-23(29-31)30(5)14-19(32)26-18-8-6-7-17(25)13-18/h6-13,28H,14H2,1-5H3,(H,26,32).
What are the key properties of 2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(3-fluorophenyl)acetamide?
2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(3-fluorophenyl)acetamide has a molecular weight of 466.59 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 50772540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).