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

C22H32N6OS — CID 50772421

IUPACN-butyl-2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetamide
SMILESCCCCNC(=O)CN(C)c1nn2c(NC(C)(C)C)c(-c3ccc(C)cc3)nc2s1
InChIInChI=1S/C22H32N6OS/c1-7-8-13-23-17(29)14-27(6)21-26-28-19(25-22(3,4)5)18(24-20(28)30-21)16-11-9-15(2)10-12-16/h9-12,25H,7-8,13-14H2,1-6H3,(H,23,29)
InChIKeyHGOPKAQZZIDQSG-UHFFFAOYSA-N
MW428.61 g/mol
LogP4.33
Rot. Bonds8

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

N-butyl-2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetamide (PubChem CID 50772421) has the molecular formula C22H32N6OS and a molecular weight of 428.61 g/mol. Its IUPAC name is N-butyl-2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetamide.

Molecular Properties

Compound NameN-butyl-2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetamide
PubChem CID50772421
Molecular FormulaC22H32N6OS
Molecular Weight428.61 g/mol
Exact Mass428.24
IUPAC NameN-butyl-2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetamide
SMILESCCCCNC(=O)CN(C)c1nn2c(NC(C)(C)C)c(-c3ccc(C)cc3)nc2s1
InChIInChI=1S/C22H32N6OS/c1-7-8-13-23-17(29)14-27(6)21-26-28-19(25-22(3,4)5)18(24-20(28)30-21)16-11-9-15(2)10-12-16/h9-12,25H,7-8,13-14H2,1-6H3,(H,23,29)
InChIKeyHGOPKAQZZIDQSG-UHFFFAOYSA-N
XLogP4.33
TPSA74.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.61
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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-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-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(2-methoxyethyl)acetamide
CID 50772340
2-[[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 50772123
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-(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-(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-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-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide
CID 95057018

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetamide?
The IUPAC name of N-butyl-2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetamide (CID 50772421) is N-butyl-2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetamide.
What is the SMILES notation for N-butyl-2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetamide?
The canonical SMILES for N-butyl-2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetamide is CCCCNC(=O)CN(C)c1nn2c(NC(C)(C)C)c(-c3ccc(C)cc3)nc2s1.
What is the InChIKey of N-butyl-2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetamide?
The InChIKey is HGOPKAQZZIDQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6OS/c1-7-8-13-23-17(29)14-27(6)21-26-28-19(25-22(3,4)5)18(24-20(28)30-21)16-11-9-15(2)10-12-16/h9-12,25H,7-8,13-14H2,1-6H3,(H,23,29).
What are the key properties of N-butyl-2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetamide?
N-butyl-2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetamide has a molecular weight of 428.61 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetamide is sourced from PubChem (CID 50772421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).