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

C24H22N6OS — CID 168896275

IUPAC4-[5-(4-cyanophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESN#Cc1ccc(-c2cnc3sc(-c4ccc(C(=O)NCCN5CCCC5)cc4)nn23)cc1
InChIInChI=1S/C24H22N6OS/c25-15-17-3-5-18(6-4-17)21-16-27-24-30(21)28-23(32-24)20-9-7-19(8-10-20)22(31)26-11-14-29-12-1-2-13-29/h3-10,16H,1-2,11-14H2,(H,26,31)
InChIKeyPXKYYYJETYKSIZ-UHFFFAOYSA-N
MW442.55 g/mol
LogP3.82
Rot. Bonds6

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

4-[5-(4-cyanophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 168896275) has the molecular formula C24H22N6OS and a molecular weight of 442.55 g/mol. Its IUPAC name is 4-[5-(4-cyanophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name4-[5-(4-cyanophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
PubChem CID168896275
Molecular FormulaC24H22N6OS
Molecular Weight442.55 g/mol
Exact Mass442.16
IUPAC Name4-[5-(4-cyanophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESN#Cc1ccc(-c2cnc3sc(-c4ccc(C(=O)NCCN5CCCC5)cc4)nn23)cc1
InChIInChI=1S/C24H22N6OS/c25-15-17-3-5-18(6-4-17)21-16-27-24-30(21)28-23(32-24)20-9-7-19(8-10-20)22(31)26-11-14-29-12-1-2-13-29/h3-10,16H,1-2,11-14H2,(H,26,31)
InChIKeyPXKYYYJETYKSIZ-UHFFFAOYSA-N
XLogP3.82
TPSA86.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 53.82
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-pyrrolidin-1-ylethyl)benzamide?
The IUPAC name of 4-[5-(4-cyanophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 168896275) is 4-[5-(4-cyanophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide.
What is the SMILES notation for 4-[5-(4-cyanophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The canonical SMILES for 4-[5-(4-cyanophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide is N#Cc1ccc(-c2cnc3sc(-c4ccc(C(=O)NCCN5CCCC5)cc4)nn23)cc1.
What is the InChIKey of 4-[5-(4-cyanophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is PXKYYYJETYKSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6OS/c25-15-17-3-5-18(6-4-17)21-16-27-24-30(21)28-23(32-24)20-9-7-19(8-10-20)22(31)26-11-14-29-12-1-2-13-29/h3-10,16H,1-2,11-14H2,(H,26,31).
What are the key properties of 4-[5-(4-cyanophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
4-[5-(4-cyanophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 442.55 g/mol, XLogP of 3.82, 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-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 168896275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).