2-butyl-6-(4-ethoxyphenyl)-5-methylimidazo[2,1-b][1,3,4]thiadiazole

C17H21N3OS — CID 9122839

IUPAC2-butyl-6-(4-ethoxyphenyl)-5-methylimidazo[2,1-b][1,3,4]thiadiazole
SMILESCCCCc1nn2c(C)c(-c3ccc(OCC)cc3)nc2s1
InChIInChI=1S/C17H21N3OS/c1-4-6-7-15-19-20-12(3)16(18-17(20)22-15)13-8-10-14(11-9-13)21-5-2/h8-11H,4-7H2,1-3H3
InChIKeyDIHBWFCXVTUOPA-UHFFFAOYSA-N
MW315.44 g/mol
LogP4.51
Rot. Bonds6

About 2-butyl-6-(4-ethoxyphenyl)-5-methylimidazo[2,1-b][1,3,4]thiadiazole

2-butyl-6-(4-ethoxyphenyl)-5-methylimidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 9122839) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is 2-butyl-6-(4-ethoxyphenyl)-5-methylimidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name2-butyl-6-(4-ethoxyphenyl)-5-methylimidazo[2,1-b][1,3,4]thiadiazole
PubChem CID9122839
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name2-butyl-6-(4-ethoxyphenyl)-5-methylimidazo[2,1-b][1,3,4]thiadiazole
SMILESCCCCc1nn2c(C)c(-c3ccc(OCC)cc3)nc2s1
InChIInChI=1S/C17H21N3OS/c1-4-6-7-15-19-20-12(3)16(18-17(20)22-15)13-8-10-14(11-9-13)21-5-2/h8-11H,4-7H2,1-3H3
InChIKeyDIHBWFCXVTUOPA-UHFFFAOYSA-N
XLogP4.51
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-(4-ethoxyphenyl)-5-methylimidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 2-butyl-6-(4-ethoxyphenyl)-5-methylimidazo[2,1-b][1,3,4]thiadiazole (CID 9122839) is 2-butyl-6-(4-ethoxyphenyl)-5-methylimidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 2-butyl-6-(4-ethoxyphenyl)-5-methylimidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 2-butyl-6-(4-ethoxyphenyl)-5-methylimidazo[2,1-b][1,3,4]thiadiazole is CCCCc1nn2c(C)c(-c3ccc(OCC)cc3)nc2s1.
What is the InChIKey of 2-butyl-6-(4-ethoxyphenyl)-5-methylimidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is DIHBWFCXVTUOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-4-6-7-15-19-20-12(3)16(18-17(20)22-15)13-8-10-14(11-9-13)21-5-2/h8-11H,4-7H2,1-3H3.
What are the key properties of 2-butyl-6-(4-ethoxyphenyl)-5-methylimidazo[2,1-b][1,3,4]thiadiazole?
2-butyl-6-(4-ethoxyphenyl)-5-methylimidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 315.44 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-(4-ethoxyphenyl)-5-methylimidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 9122839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).