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

C26H32N6O2S — CID 50772172

IUPAC2-[[5-(tert-butylamino)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(1-phenylethyl)acetamide
SMILESCOc1ccc(-c2nc3sc(N(C)CC(=O)NC(C)c4ccccc4)nn3c2NC(C)(C)C)cc1
InChIInChI=1S/C26H32N6O2S/c1-17(18-10-8-7-9-11-18)27-21(33)16-31(5)25-30-32-23(29-26(2,3)4)22(28-24(32)35-25)19-12-14-20(34-6)15-13-19/h7-15,17,29H,16H2,1-6H3,(H,27,33)
InChIKeyZRLLIKSLBHMEFC-UHFFFAOYSA-N
MW492.65 g/mol
LogP4.99
Rot. Bonds8

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

2-[[5-(tert-butylamino)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(1-phenylethyl)acetamide (PubChem CID 50772172) has the molecular formula C26H32N6O2S and a molecular weight of 492.65 g/mol. Its IUPAC name is 2-[[5-(tert-butylamino)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(1-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[[5-(tert-butylamino)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(1-phenylethyl)acetamide
PubChem CID50772172
Molecular FormulaC26H32N6O2S
Molecular Weight492.65 g/mol
Exact Mass492.23
IUPAC Name2-[[5-(tert-butylamino)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(1-phenylethyl)acetamide
SMILESCOc1ccc(-c2nc3sc(N(C)CC(=O)NC(C)c4ccccc4)nn3c2NC(C)(C)C)cc1
InChIInChI=1S/C26H32N6O2S/c1-17(18-10-8-7-9-11-18)27-21(33)16-31(5)25-30-32-23(29-26(2,3)4)22(28-24(32)35-25)19-12-14-20(34-6)15-13-19/h7-15,17,29H,16H2,1-6H3,(H,27,33)
InChIKeyZRLLIKSLBHMEFC-UHFFFAOYSA-N
XLogP4.99
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(3-phenylpropyl)acetamide
CID 50772557
2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(2-methoxyethyl)acetamide
CID 50772340
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
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
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
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
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-(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-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide
CID 95057051
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-[(2-chlorophenyl)methyl]acetamide
CID 50772323

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(tert-butylamino)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(1-phenylethyl)acetamide?
The IUPAC name of 2-[[5-(tert-butylamino)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(1-phenylethyl)acetamide (CID 50772172) is 2-[[5-(tert-butylamino)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(1-phenylethyl)acetamide.
What is the SMILES notation for 2-[[5-(tert-butylamino)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(1-phenylethyl)acetamide?
The canonical SMILES for 2-[[5-(tert-butylamino)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(1-phenylethyl)acetamide is COc1ccc(-c2nc3sc(N(C)CC(=O)NC(C)c4ccccc4)nn3c2NC(C)(C)C)cc1.
What is the InChIKey of 2-[[5-(tert-butylamino)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(1-phenylethyl)acetamide?
The InChIKey is ZRLLIKSLBHMEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O2S/c1-17(18-10-8-7-9-11-18)27-21(33)16-31(5)25-30-32-23(29-26(2,3)4)22(28-24(32)35-25)19-12-14-20(34-6)15-13-19/h7-15,17,29H,16H2,1-6H3,(H,27,33).
What are the key properties of 2-[[5-(tert-butylamino)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(1-phenylethyl)acetamide?
2-[[5-(tert-butylamino)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(1-phenylethyl)acetamide has a molecular weight of 492.65 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(tert-butylamino)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 50772172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).