1-(azepan-1-yl)-2-[[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]ethanone

C23H31FN6OS — CID 50772443

IUPAC1-(azepan-1-yl)-2-[[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]ethanone
SMILESCN(CC(=O)N1CCCCCC1)c1nn2c(NC(C)(C)C)c(-c3ccc(F)cc3)nc2s1
InChIInChI=1S/C23H31FN6OS/c1-23(2,3)26-20-19(16-9-11-17(24)12-10-16)25-21-30(20)27-22(32-21)28(4)15-18(31)29-13-7-5-6-8-14-29/h9-12,26H,5-8,13-15H2,1-4H3
InChIKeyXICGLDAMVUIZFY-UHFFFAOYSA-N
MW458.61 g/mol
LogP4.65
Rot. Bonds5

About 1-(azepan-1-yl)-2-[[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]ethanone

1-(azepan-1-yl)-2-[[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]ethanone (PubChem CID 50772443) has the molecular formula C23H31FN6OS and a molecular weight of 458.61 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]ethanone
PubChem CID50772443
Molecular FormulaC23H31FN6OS
Molecular Weight458.61 g/mol
Exact Mass458.23
IUPAC Name1-(azepan-1-yl)-2-[[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]ethanone
SMILESCN(CC(=O)N1CCCCCC1)c1nn2c(NC(C)(C)C)c(-c3ccc(F)cc3)nc2s1
InChIInChI=1S/C23H31FN6OS/c1-23(2,3)26-20-19(16-9-11-17(24)12-10-16)25-21-30(20)27-22(32-21)28(4)15-18(31)29-13-7-5-6-8-14-29/h9-12,26H,5-8,13-15H2,1-4H3
InChIKeyXICGLDAMVUIZFY-UHFFFAOYSA-N
XLogP4.65
TPSA65.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]ethanone (CID 50772443) is 1-(azepan-1-yl)-2-[[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]ethanone is CN(CC(=O)N1CCCCCC1)c1nn2c(NC(C)(C)C)c(-c3ccc(F)cc3)nc2s1.
What is the InChIKey of 1-(azepan-1-yl)-2-[[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]ethanone?
The InChIKey is XICGLDAMVUIZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN6OS/c1-23(2,3)26-20-19(16-9-11-17(24)12-10-16)25-21-30(20)27-22(32-21)28(4)15-18(31)29-13-7-5-6-8-14-29/h9-12,26H,5-8,13-15H2,1-4H3.
What are the key properties of 1-(azepan-1-yl)-2-[[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]ethanone?
1-(azepan-1-yl)-2-[[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]ethanone has a molecular weight of 458.61 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]ethanone is sourced from PubChem (CID 50772443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).