2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-1-piperidin-1-ylethanone

C22H30N6OS — CID 50772112

IUPAC2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-1-piperidin-1-ylethanone
SMILESCN(CC(=O)N1CCCCC1)c1nn2c(NC(C)(C)C)c(-c3ccccc3)nc2s1
InChIInChI=1S/C22H30N6OS/c1-22(2,3)24-19-18(16-11-7-5-8-12-16)23-20-28(19)25-21(30-20)26(4)15-17(29)27-13-9-6-10-14-27/h5,7-8,11-12,24H,6,9-10,13-15H2,1-4H3
InChIKeyDEFMZWJLZTXSBM-UHFFFAOYSA-N
MW426.59 g/mol
LogP4.12
Rot. Bonds5

About 2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-1-piperidin-1-ylethanone

2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-1-piperidin-1-ylethanone (PubChem CID 50772112) has the molecular formula C22H30N6OS and a molecular weight of 426.59 g/mol. Its IUPAC name is 2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-1-piperidin-1-ylethanone
PubChem CID50772112
Molecular FormulaC22H30N6OS
Molecular Weight426.59 g/mol
Exact Mass426.22
IUPAC Name2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-1-piperidin-1-ylethanone
SMILESCN(CC(=O)N1CCCCC1)c1nn2c(NC(C)(C)C)c(-c3ccccc3)nc2s1
InChIInChI=1S/C22H30N6OS/c1-22(2,3)24-19-18(16-11-7-5-8-12-16)23-20-28(19)25-21(30-20)26(4)15-17(29)27-13-9-6-10-14-27/h5,7-8,11-12,24H,6,9-10,13-15H2,1-4H3
InChIKeyDEFMZWJLZTXSBM-UHFFFAOYSA-N
XLogP4.12
TPSA65.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
ethyl 1-[2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetyl]piperidine-4-carboxylate
CID 50772487
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
ethyl (3S)-1-[2-[[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetyl]piperidine-3-carboxylate
CID 95057059
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-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-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-(1-phenylethyl)acetamide
CID 50772172
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-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide
CID 95057018
N-butyl-2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetamide
CID 50772421

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-1-piperidin-1-ylethanone (CID 50772112) is 2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-1-piperidin-1-ylethanone is CN(CC(=O)N1CCCCC1)c1nn2c(NC(C)(C)C)c(-c3ccccc3)nc2s1.
What is the InChIKey of 2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-1-piperidin-1-ylethanone?
The InChIKey is DEFMZWJLZTXSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6OS/c1-22(2,3)24-19-18(16-11-7-5-8-12-16)23-20-28(19)25-21(30-20)26(4)15-17(29)27-13-9-6-10-14-27/h5,7-8,11-12,24H,6,9-10,13-15H2,1-4H3.
What are the key properties of 2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-1-piperidin-1-ylethanone?
2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-1-piperidin-1-ylethanone has a molecular weight of 426.59 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-1-piperidin-1-ylethanone is sourced from PubChem (CID 50772112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).