4-[5-(4-cyanophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide

C22H20N6OS — CID 168896278

IUPAC4-[5-(4-cyanophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide
SMILESCN(C)CCNC(=O)c1ccc(-c2nn3c(-c4ccc(C#N)cc4)cnc3s2)cc1
InChIInChI=1S/C22H20N6OS/c1-27(2)12-11-24-20(29)17-7-9-18(10-8-17)21-26-28-19(14-25-22(28)30-21)16-5-3-15(13-23)4-6-16/h3-10,14H,11-12H2,1-2H3,(H,24,29)
InChIKeyDXBQRCVASKKRRR-UHFFFAOYSA-N
MW416.51 g/mol
LogP3.29
Rot. Bonds6

About 4-[5-(4-cyanophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide

4-[5-(4-cyanophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 168896278) has the molecular formula C22H20N6OS and a molecular weight of 416.51 g/mol. Its IUPAC name is 4-[5-(4-cyanophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-[5-(4-cyanophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide
PubChem CID168896278
Molecular FormulaC22H20N6OS
Molecular Weight416.51 g/mol
Exact Mass416.14
IUPAC Name4-[5-(4-cyanophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide
SMILESCN(C)CCNC(=O)c1ccc(-c2nn3c(-c4ccc(C#N)cc4)cnc3s2)cc1
InChIInChI=1S/C22H20N6OS/c1-27(2)12-11-24-20(29)17-7-9-18(10-8-17)21-26-28-19(14-25-22(28)30-21)16-5-3-15(13-23)4-6-16/h3-10,14H,11-12H2,1-2H3,(H,24,29)
InChIKeyDXBQRCVASKKRRR-UHFFFAOYSA-N
XLogP3.29
TPSA86.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-cyanophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide?
The IUPAC name of 4-[5-(4-cyanophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide (CID 168896278) is 4-[5-(4-cyanophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide.
What is the SMILES notation for 4-[5-(4-cyanophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide?
The canonical SMILES for 4-[5-(4-cyanophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide is CN(C)CCNC(=O)c1ccc(-c2nn3c(-c4ccc(C#N)cc4)cnc3s2)cc1.
What is the InChIKey of 4-[5-(4-cyanophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide?
The InChIKey is DXBQRCVASKKRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6OS/c1-27(2)12-11-24-20(29)17-7-9-18(10-8-17)21-26-28-19(14-25-22(28)30-21)16-5-3-15(13-23)4-6-16/h3-10,14H,11-12H2,1-2H3,(H,24,29).
What are the key properties of 4-[5-(4-cyanophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide?
4-[5-(4-cyanophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 416.51 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-cyanophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 168896278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).