2-[1-[4-(2-methylpropyl)phenyl]ethyl]-6-phenylimidazo[2,1-b][1,3,4]thiadiazole

C22H23N3S — CID 156597738

IUPAC2-[1-[4-(2-methylpropyl)phenyl]ethyl]-6-phenylimidazo[2,1-b][1,3,4]thiadiazole
SMILESCC(C)Cc1ccc(C(C)c2nn3cc(-c4ccccc4)nc3s2)cc1
InChIInChI=1S/C22H23N3S/c1-15(2)13-17-9-11-18(12-10-17)16(3)21-24-25-14-20(23-22(25)26-21)19-7-5-4-6-8-19/h4-12,14-16H,13H2,1-3H3
InChIKeyWJKHPEVESPCNJC-UHFFFAOYSA-N
MW361.51 g/mol
LogP5.81
Rot. Bonds5

About 2-[1-[4-(2-methylpropyl)phenyl]ethyl]-6-phenylimidazo[2,1-b][1,3,4]thiadiazole

2-[1-[4-(2-methylpropyl)phenyl]ethyl]-6-phenylimidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 156597738) has the molecular formula C22H23N3S and a molecular weight of 361.51 g/mol. Its IUPAC name is 2-[1-[4-(2-methylpropyl)phenyl]ethyl]-6-phenylimidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name2-[1-[4-(2-methylpropyl)phenyl]ethyl]-6-phenylimidazo[2,1-b][1,3,4]thiadiazole
PubChem CID156597738
Molecular FormulaC22H23N3S
Molecular Weight361.51 g/mol
Exact Mass361.16
IUPAC Name2-[1-[4-(2-methylpropyl)phenyl]ethyl]-6-phenylimidazo[2,1-b][1,3,4]thiadiazole
SMILESCC(C)Cc1ccc(C(C)c2nn3cc(-c4ccccc4)nc3s2)cc1
InChIInChI=1S/C22H23N3S/c1-15(2)13-17-9-11-18(12-10-17)16(3)21-24-25-14-20(23-22(25)26-21)19-7-5-4-6-8-19/h4-12,14-16H,13H2,1-3H3
InChIKeyWJKHPEVESPCNJC-UHFFFAOYSA-N
XLogP5.81
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.51
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(2-methylpropyl)phenyl]ethyl]-6-phenylimidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 2-[1-[4-(2-methylpropyl)phenyl]ethyl]-6-phenylimidazo[2,1-b][1,3,4]thiadiazole (CID 156597738) is 2-[1-[4-(2-methylpropyl)phenyl]ethyl]-6-phenylimidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 2-[1-[4-(2-methylpropyl)phenyl]ethyl]-6-phenylimidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 2-[1-[4-(2-methylpropyl)phenyl]ethyl]-6-phenylimidazo[2,1-b][1,3,4]thiadiazole is CC(C)Cc1ccc(C(C)c2nn3cc(-c4ccccc4)nc3s2)cc1.
What is the InChIKey of 2-[1-[4-(2-methylpropyl)phenyl]ethyl]-6-phenylimidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is WJKHPEVESPCNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3S/c1-15(2)13-17-9-11-18(12-10-17)16(3)21-24-25-14-20(23-22(25)26-21)19-7-5-4-6-8-19/h4-12,14-16H,13H2,1-3H3.
What are the key properties of 2-[1-[4-(2-methylpropyl)phenyl]ethyl]-6-phenylimidazo[2,1-b][1,3,4]thiadiazole?
2-[1-[4-(2-methylpropyl)phenyl]ethyl]-6-phenylimidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 361.51 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(2-methylpropyl)phenyl]ethyl]-6-phenylimidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 156597738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).