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

C24H26ClFN6OS — CID 50772323

IUPAC2-[[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(2-chlorophenyl)methyl]acetamide
SMILESCN(CC(=O)NCc1ccccc1Cl)c1nn2c(NC(C)(C)C)c(-c3ccc(F)cc3)nc2s1
InChIInChI=1S/C24H26ClFN6OS/c1-24(2,3)29-21-20(15-9-11-17(26)12-10-15)28-22-32(21)30-23(34-22)31(4)14-19(33)27-13-16-7-5-6-8-18(16)25/h5-12,29H,13-14H2,1-4H3,(H,27,33)
InChIKeyVYLCRTKHPONUNM-UHFFFAOYSA-N
MW501.03 g/mol
LogP5.21
Rot. Bonds7

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

2-[[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(2-chlorophenyl)methyl]acetamide (PubChem CID 50772323) has the molecular formula C24H26ClFN6OS and a molecular weight of 501.03 g/mol. Its IUPAC name is 2-[[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(2-chlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(2-chlorophenyl)methyl]acetamide
PubChem CID50772323
Molecular FormulaC24H26ClFN6OS
Molecular Weight501.03 g/mol
Exact Mass500.16
IUPAC Name2-[[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(2-chlorophenyl)methyl]acetamide
SMILESCN(CC(=O)NCc1ccccc1Cl)c1nn2c(NC(C)(C)C)c(-c3ccc(F)cc3)nc2s1
InChIInChI=1S/C24H26ClFN6OS/c1-24(2,3)29-21-20(15-9-11-17(26)12-10-15)28-22-32(21)30-23(34-22)31(4)14-19(33)27-13-16-7-5-6-8-18(16)25/h5-12,29H,13-14H2,1-4H3,(H,27,33)
InChIKeyVYLCRTKHPONUNM-UHFFFAOYSA-N
XLogP5.21
TPSA74.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.03
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[2-(diethylamino)ethyl]acetamide
CID 50772567
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
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-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 50772431
2-[[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide
CID 95057030
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-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(3-fluorophenyl)acetamide
CID 50772540
N-butyl-2-[[5-(tert-butylamino)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetamide
CID 50772528
2-[[5-(tert-butylamino)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(3-phenylpropyl)acetamide
CID 50772557
N-[(3R)-3-(azepan-1-yl)butyl]-2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetamide
CID 95057091
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
2-[[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(1-phenylethyl)acetamide
CID 50772220

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(2-chlorophenyl)methyl]acetamide?
The IUPAC name of 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) is 2-[[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(2-chlorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(2-chlorophenyl)methyl]acetamide?
The canonical SMILES for 2-[[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(2-chlorophenyl)methyl]acetamide is CN(CC(=O)NCc1ccccc1Cl)c1nn2c(NC(C)(C)C)c(-c3ccc(F)cc3)nc2s1.
What is the InChIKey of 2-[[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(2-chlorophenyl)methyl]acetamide?
The InChIKey is VYLCRTKHPONUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN6OS/c1-24(2,3)29-21-20(15-9-11-17(26)12-10-15)28-22-32(21)30-23(34-22)31(4)14-19(33)27-13-16-7-5-6-8-18(16)25/h5-12,29H,13-14H2,1-4H3,(H,27,33).
What are the key properties of 2-[[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(2-chlorophenyl)methyl]acetamide?
2-[[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(2-chlorophenyl)methyl]acetamide has a molecular weight of 501.03 g/mol, XLogP of 5.21, 7 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-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(2-chlorophenyl)methyl]acetamide is sourced from PubChem (CID 50772323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).