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

C26H34N6OS2 — CID 50772481

IUPAC2-[[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
SMILESCc1ccc(-c2nc3sc(N(C)CC(=O)NC(c4cccs4)C(C)C)nn3c2NC(C)(C)C)cc1
InChIInChI=1S/C26H34N6OS2/c1-16(2)21(19-9-8-14-34-19)27-20(33)15-31(7)25-30-32-23(29-26(4,5)6)22(28-24(32)35-25)18-12-10-17(3)11-13-18/h8-14,16,21,29H,15H2,1-7H3,(H,27,33)
InChIKeyCJEYCQPPBXYFGR-UHFFFAOYSA-N
MW510.73 g/mol
LogP5.99
Rot. Bonds8

About 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

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 (PubChem CID 50772481) has the molecular formula C26H34N6OS2 and a molecular weight of 510.73 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-(2-methyl-1-thiophen-2-ylpropyl)acetamide.

Molecular Properties

Compound Name2-[[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
PubChem CID50772481
Molecular FormulaC26H34N6OS2
Molecular Weight510.73 g/mol
Exact Mass510.22
IUPAC Name2-[[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
SMILESCc1ccc(-c2nc3sc(N(C)CC(=O)NC(c4cccs4)C(C)C)nn3c2NC(C)(C)C)cc1
InChIInChI=1S/C26H34N6OS2/c1-16(2)21(19-9-8-14-34-19)27-20(33)15-31(7)25-30-32-23(29-26(4,5)6)22(28-24(32)35-25)18-12-10-17(3)11-13-18/h8-14,16,21,29H,15H2,1-7H3,(H,27,33)
InChIKeyCJEYCQPPBXYFGR-UHFFFAOYSA-N
XLogP5.99
TPSA74.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.73
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-(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-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-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(1-phenylethyl)acetamide
CID 50772172
2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(3-fluorophenyl)acetamide
CID 50772540
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-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-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-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(1-phenylethyl)acetamide
CID 50772220
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-(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-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 50772431

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-(2-methyl-1-thiophen-2-ylpropyl)acetamide?
The IUPAC name of 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) is 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.
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-(2-methyl-1-thiophen-2-ylpropyl)acetamide?
The canonical SMILES for 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 is Cc1ccc(-c2nc3sc(N(C)CC(=O)NC(c4cccs4)C(C)C)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-(2-methyl-1-thiophen-2-ylpropyl)acetamide?
The InChIKey is CJEYCQPPBXYFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6OS2/c1-16(2)21(19-9-8-14-34-19)27-20(33)15-31(7)25-30-32-23(29-26(4,5)6)22(28-24(32)35-25)18-12-10-17(3)11-13-18/h8-14,16,21,29H,15H2,1-7H3,(H,27,33).
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-(2-methyl-1-thiophen-2-ylpropyl)acetamide?
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 has a molecular weight of 510.73 g/mol, XLogP of 5.99, 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-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(2-methyl-1-thiophen-2-ylpropyl)acetamide is sourced from PubChem (CID 50772481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).