3-[5-[2-(piperidin-4-ylamino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzonitrile

C21H19N7S — CID 57433738

IUPAC3-[5-[2-(piperidin-4-ylamino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc3sccn3c2-c2ccnc(NC3CCNCC3)n2)c1
InChIInChI=1S/C21H19N7S/c22-13-14-2-1-3-15(12-14)18-19(28-10-11-29-21(28)27-18)17-6-9-24-20(26-17)25-16-4-7-23-8-5-16/h1-3,6,9-12,16,23H,4-5,7-8H2,(H,24,25,26)
InChIKeyFOWBJLQUYZUVTM-UHFFFAOYSA-N
MW401.50 g/mol
LogP3.56
Rot. Bonds4

About 3-[5-[2-(piperidin-4-ylamino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzonitrile

3-[5-[2-(piperidin-4-ylamino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzonitrile (PubChem CID 57433738) has the molecular formula C21H19N7S and a molecular weight of 401.50 g/mol. Its IUPAC name is 3-[5-[2-(piperidin-4-ylamino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[2-(piperidin-4-ylamino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzonitrile
PubChem CID57433738
Molecular FormulaC21H19N7S
Molecular Weight401.50 g/mol
Exact Mass401.14
IUPAC Name3-[5-[2-(piperidin-4-ylamino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc3sccn3c2-c2ccnc(NC3CCNCC3)n2)c1
InChIInChI=1S/C21H19N7S/c22-13-14-2-1-3-15(12-14)18-19(28-10-11-29-21(28)27-18)17-6-9-24-20(26-17)25-16-4-7-23-8-5-16/h1-3,6,9-12,16,23H,4-5,7-8H2,(H,24,25,26)
InChIKeyFOWBJLQUYZUVTM-UHFFFAOYSA-N
XLogP3.56
TPSA90.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[5-[2-(piperidin-4-ylamino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(piperidin-4-ylamino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzonitrile?
The IUPAC name of 3-[5-[2-(piperidin-4-ylamino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzonitrile (CID 57433738) is 3-[5-[2-(piperidin-4-ylamino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzonitrile.
What is the SMILES notation for 3-[5-[2-(piperidin-4-ylamino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzonitrile?
The canonical SMILES for 3-[5-[2-(piperidin-4-ylamino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzonitrile is N#Cc1cccc(-c2nc3sccn3c2-c2ccnc(NC3CCNCC3)n2)c1.
What is the InChIKey of 3-[5-[2-(piperidin-4-ylamino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzonitrile?
The InChIKey is FOWBJLQUYZUVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7S/c22-13-14-2-1-3-15(12-14)18-19(28-10-11-29-21(28)27-18)17-6-9-24-20(26-17)25-16-4-7-23-8-5-16/h1-3,6,9-12,16,23H,4-5,7-8H2,(H,24,25,26).
What are the key properties of 3-[5-[2-(piperidin-4-ylamino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzonitrile?
3-[5-[2-(piperidin-4-ylamino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzonitrile has a molecular weight of 401.50 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(piperidin-4-ylamino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzonitrile is sourced from PubChem (CID 57433738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).