2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[[4-(dimethylamino)phenyl]methyl]acetamide

C26H33N7OS — CID 50772431

IUPAC2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
SMILESCN(C)c1ccc(CNC(=O)CN(C)c2nn3c(NC(C)(C)C)c(-c4ccccc4)nc3s2)cc1
InChIInChI=1S/C26H33N7OS/c1-26(2,3)29-23-22(19-10-8-7-9-11-19)28-24-33(23)30-25(35-24)32(6)17-21(34)27-16-18-12-14-20(15-13-18)31(4)5/h7-15,29H,16-17H2,1-6H3,(H,27,34)
InChIKeySYQNSCGYDNYOHS-UHFFFAOYSA-N
MW491.67 g/mol
LogP4.49
Rot. Bonds8

About 2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[[4-(dimethylamino)phenyl]methyl]acetamide

2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[[4-(dimethylamino)phenyl]methyl]acetamide (PubChem CID 50772431) has the molecular formula C26H33N7OS and a molecular weight of 491.67 g/mol. Its IUPAC name is 2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[[4-(dimethylamino)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
PubChem CID50772431
Molecular FormulaC26H33N7OS
Molecular Weight491.67 g/mol
Exact Mass491.25
IUPAC Name2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
SMILESCN(C)c1ccc(CNC(=O)CN(C)c2nn3c(NC(C)(C)C)c(-c4ccccc4)nc3s2)cc1
InChIInChI=1S/C26H33N7OS/c1-26(2,3)29-23-22(19-10-8-7-9-11-19)28-24-33(23)30-25(35-24)32(6)17-21(34)27-16-18-12-14-20(15-13-18)31(4)5/h7-15,29H,16-17H2,1-6H3,(H,27,34)
InChIKeySYQNSCGYDNYOHS-UHFFFAOYSA-N
XLogP4.49
TPSA77.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.67
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

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-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 95057079
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-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-1-piperidin-1-ylethanone
CID 50772112
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-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 95057015
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
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-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-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-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 95057028

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]-N-[[4-(dimethylamino)phenyl]methyl]acetamide?
The IUPAC name of 2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[[4-(dimethylamino)phenyl]methyl]acetamide (CID 50772431) is 2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[[4-(dimethylamino)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[[4-(dimethylamino)phenyl]methyl]acetamide?
The canonical SMILES for 2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[[4-(dimethylamino)phenyl]methyl]acetamide is CN(C)c1ccc(CNC(=O)CN(C)c2nn3c(NC(C)(C)C)c(-c4ccccc4)nc3s2)cc1.
What is the InChIKey of 2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[[4-(dimethylamino)phenyl]methyl]acetamide?
The InChIKey is SYQNSCGYDNYOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7OS/c1-26(2,3)29-23-22(19-10-8-7-9-11-19)28-24-33(23)30-25(35-24)32(6)17-21(34)27-16-18-12-14-20(15-13-18)31(4)5/h7-15,29H,16-17H2,1-6H3,(H,27,34).
What are the key properties of 2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[[4-(dimethylamino)phenyl]methyl]acetamide?
2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[[4-(dimethylamino)phenyl]methyl]acetamide has a molecular weight of 491.67 g/mol, XLogP of 4.49, 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-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[[4-(dimethylamino)phenyl]methyl]acetamide is sourced from PubChem (CID 50772431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).