N,N-dimethyl-3-[2-(2-phenoxyethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide

C21H21N5O2S — CID 67221019

IUPACN,N-dimethyl-3-[2-(2-phenoxyethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide
SMILESCN(C)C(=O)c1cccc(-c2cn3nc(NCCOc4ccccc4)sc3n2)c1
InChIInChI=1S/C21H21N5O2S/c1-25(2)19(27)16-8-6-7-15(13-16)18-14-26-21(23-18)29-20(24-26)22-11-12-28-17-9-4-3-5-10-17/h3-10,13-14H,11-12H2,1-2H3,(H,22,24)
InChIKeyAMFBHPAKOCDJQH-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.65
Rot. Bonds7

About N,N-dimethyl-3-[2-(2-phenoxyethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide

N,N-dimethyl-3-[2-(2-phenoxyethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide (PubChem CID 67221019) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is N,N-dimethyl-3-[2-(2-phenoxyethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[2-(2-phenoxyethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide
PubChem CID67221019
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC NameN,N-dimethyl-3-[2-(2-phenoxyethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide
SMILESCN(C)C(=O)c1cccc(-c2cn3nc(NCCOc4ccccc4)sc3n2)c1
InChIInChI=1S/C21H21N5O2S/c1-25(2)19(27)16-8-6-7-15(13-16)18-14-26-21(23-18)29-20(24-26)22-11-12-28-17-9-4-3-5-10-17/h3-10,13-14H,11-12H2,1-2H3,(H,22,24)
InChIKeyAMFBHPAKOCDJQH-UHFFFAOYSA-N
XLogP3.65
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(cyclopropylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]-N,N-dimethylbenzamide
CID 67221631
1-[3-[2-(propylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]ethanone
CID 67221150
6-methyl-N-(3-phenoxypropyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 47164504
N-[3-[2-(2-methoxyethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]acetamide
CID 67221934
3-[2-(2-pyrazin-2-ylethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid
CID 67337075
N-[[4-(dimethylamino)phenyl]methyl]-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 67220880
1-[3-[2-[(1-methylpiperidin-4-yl)methylamino]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]ethanone
CID 66748758
4-(2-bromoimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-N,N-dimethylbenzamide
CID 131984766
6-[3-(dimethylamino)phenyl]-N-(pyridin-3-ylmethyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 67221992
1-[2-[[6-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]ethyl]imidazolidin-2-one
CID 67221021
N,N-dimethyl-3-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111669879
N,N-dimethyl-4-(2-phenoxyethoxy)benzamide
CID 28639806

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[2-(2-phenoxyethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide?
The IUPAC name of N,N-dimethyl-3-[2-(2-phenoxyethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide (CID 67221019) is N,N-dimethyl-3-[2-(2-phenoxyethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide.
What is the SMILES notation for N,N-dimethyl-3-[2-(2-phenoxyethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide?
The canonical SMILES for N,N-dimethyl-3-[2-(2-phenoxyethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide is CN(C)C(=O)c1cccc(-c2cn3nc(NCCOc4ccccc4)sc3n2)c1.
What is the InChIKey of N,N-dimethyl-3-[2-(2-phenoxyethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide?
The InChIKey is AMFBHPAKOCDJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-25(2)19(27)16-8-6-7-15(13-16)18-14-26-21(23-18)29-20(24-26)22-11-12-28-17-9-4-3-5-10-17/h3-10,13-14H,11-12H2,1-2H3,(H,22,24).
What are the key properties of N,N-dimethyl-3-[2-(2-phenoxyethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide?
N,N-dimethyl-3-[2-(2-phenoxyethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide has a molecular weight of 407.50 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[2-(2-phenoxyethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide is sourced from PubChem (CID 67221019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).