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

C23H34N6OS — CID 95057009

IUPACN-[(2S)-butan-2-yl]-2-[[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetamide
SMILESCCc1ccc(-c2nc3sc(N(C)CC(=O)N[C@@H](C)CC)nn3c2NC(C)(C)C)cc1
InChIInChI=1S/C23H34N6OS/c1-8-15(3)24-18(30)14-28(7)22-27-29-20(26-23(4,5)6)19(25-21(29)31-22)17-12-10-16(9-2)11-13-17/h10-13,15,26H,8-9,14H2,1-7H3,(H,24,30)/t15-/m0/s1
InChIKeyXVTRZKOHWVZDTE-HNNXBMFYSA-N
MW442.63 g/mol
LogP4.58
Rot. Bonds8

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

N-[(2S)-butan-2-yl]-2-[[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetamide (PubChem CID 95057009) has the molecular formula C23H34N6OS and a molecular weight of 442.63 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-[[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-2-[[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetamide
PubChem CID95057009
Molecular FormulaC23H34N6OS
Molecular Weight442.63 g/mol
Exact Mass442.25
IUPAC NameN-[(2S)-butan-2-yl]-2-[[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetamide
SMILESCCc1ccc(-c2nc3sc(N(C)CC(=O)N[C@@H](C)CC)nn3c2NC(C)(C)C)cc1
InChIInChI=1S/C23H34N6OS/c1-8-15(3)24-18(30)14-28(7)22-27-29-20(26-23(4,5)6)19(25-21(29)31-22)17-12-10-16(9-2)11-13-17/h10-13,15,26H,8-9,14H2,1-7H3,(H,24,30)/t15-/m0/s1
InChIKeyXVTRZKOHWVZDTE-HNNXBMFYSA-N
XLogP4.58
TPSA74.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 54.58
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
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
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-(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
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-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-(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-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
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-(3-fluorophenyl)acetamide
CID 50772540

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-2-[[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetamide?
The IUPAC name of 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) is N-[(2S)-butan-2-yl]-2-[[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-2-[[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-2-[[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetamide is CCc1ccc(-c2nc3sc(N(C)CC(=O)N[C@@H](C)CC)nn3c2NC(C)(C)C)cc1.
What is the InChIKey of N-[(2S)-butan-2-yl]-2-[[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetamide?
The InChIKey is XVTRZKOHWVZDTE-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H34N6OS/c1-8-15(3)24-18(30)14-28(7)22-27-29-20(26-23(4,5)6)19(25-21(29)31-22)17-12-10-16(9-2)11-13-17/h10-13,15,26H,8-9,14H2,1-7H3,(H,24,30)/t15-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-2-[[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetamide?
N-[(2S)-butan-2-yl]-2-[[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetamide has a molecular weight of 442.63 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-2-[[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetamide is sourced from PubChem (CID 95057009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).