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

C27H33FN6OS — CID 95057028

IUPAC2-[[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(2R)-4-phenylbutan-2-yl]acetamide
SMILESC[C@H](CCc1ccccc1)NC(=O)CN(C)c1nn2c(NC(C)(C)C)c(-c3ccc(F)cc3)nc2s1
InChIInChI=1S/C27H33FN6OS/c1-18(11-12-19-9-7-6-8-10-19)29-22(35)17-33(5)26-32-34-24(31-27(2,3)4)23(30-25(34)36-26)20-13-15-21(28)16-14-20/h6-10,13-16,18,31H,11-12,17H2,1-5H3,(H,29,35)/t18-/m1/s1
InChIKeyXFKWBFDBUVMFPF-GOSISDBHSA-N
MW508.67 g/mol
LogP5.38
Rot. Bonds9

About 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

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 (PubChem CID 95057028) has the molecular formula C27H33FN6OS and a molecular weight of 508.67 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-[(2R)-4-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(2R)-4-phenylbutan-2-yl]acetamide
PubChem CID95057028
Molecular FormulaC27H33FN6OS
Molecular Weight508.67 g/mol
Exact Mass508.24
IUPAC Name2-[[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(2R)-4-phenylbutan-2-yl]acetamide
SMILESC[C@H](CCc1ccccc1)NC(=O)CN(C)c1nn2c(NC(C)(C)C)c(-c3ccc(F)cc3)nc2s1
InChIInChI=1S/C27H33FN6OS/c1-18(11-12-19-9-7-6-8-10-19)29-22(35)17-33(5)26-32-34-24(31-27(2,3)4)23(30-25(34)36-26)20-13-15-21(28)16-14-20/h6-10,13-16,18,31H,11-12,17H2,1-5H3,(H,29,35)/t18-/m1/s1
InChIKeyXFKWBFDBUVMFPF-GOSISDBHSA-N
XLogP5.38
TPSA74.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.67
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
N-[(2S)-butan-2-yl]-2-[[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetamide
CID 95057009
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-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(2-chlorophenyl)methyl]acetamide
CID 50772323
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-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(3-phenylpropyl)acetamide
CID 50772557
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-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-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(3-fluorophenyl)acetamide
CID 50772540
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-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 7355977
2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-(4-phenylbutan-2-yl)acetamide
CID 3568628

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-[(2R)-4-phenylbutan-2-yl]acetamide?
The IUPAC name of 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) is 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.
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-[(2R)-4-phenylbutan-2-yl]acetamide?
The canonical SMILES for 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 is C[C@H](CCc1ccccc1)NC(=O)CN(C)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-[(2R)-4-phenylbutan-2-yl]acetamide?
The InChIKey is XFKWBFDBUVMFPF-GOSISDBHSA-N. The full InChI is InChI=1S/C27H33FN6OS/c1-18(11-12-19-9-7-6-8-10-19)29-22(35)17-33(5)26-32-34-24(31-27(2,3)4)23(30-25(34)36-26)20-13-15-21(28)16-14-20/h6-10,13-16,18,31H,11-12,17H2,1-5H3,(H,29,35)/t18-/m1/s1.
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-[(2R)-4-phenylbutan-2-yl]acetamide?
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 has a molecular weight of 508.67 g/mol, XLogP of 5.38, 9 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-[(2R)-4-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 95057028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).