2-[4-[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]acetamide

C20H26FN7OS — CID 50829746

IUPAC2-[4-[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]acetamide
SMILESCC(C)(C)Nc1c(-c2ccc(F)cc2)nc2sc(N3CCN(CC(N)=O)CC3)nn12
InChIInChI=1S/C20H26FN7OS/c1-20(2,3)24-17-16(13-4-6-14(21)7-5-13)23-18-28(17)25-19(30-18)27-10-8-26(9-11-27)12-15(22)29/h4-7,24H,8-12H2,1-3H3,(H2,22,29)
InChIKeyJPYIHOIGMUEGOO-UHFFFAOYSA-N
MW431.54 g/mol
LogP2.41
Rot. Bonds5

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

2-[4-[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]acetamide (PubChem CID 50829746) has the molecular formula C20H26FN7OS and a molecular weight of 431.54 g/mol. Its IUPAC name is 2-[4-[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]acetamide
PubChem CID50829746
Molecular FormulaC20H26FN7OS
Molecular Weight431.54 g/mol
Exact Mass431.19
IUPAC Name2-[4-[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]acetamide
SMILESCC(C)(C)Nc1c(-c2ccc(F)cc2)nc2sc(N3CCN(CC(N)=O)CC3)nn12
InChIInChI=1S/C20H26FN7OS/c1-20(2,3)24-17-16(13-4-6-14(21)7-5-13)23-18-28(17)25-19(30-18)27-10-8-26(9-11-27)12-15(22)29/h4-7,24H,8-12H2,1-3H3,(H2,22,29)
InChIKeyJPYIHOIGMUEGOO-UHFFFAOYSA-N
XLogP2.41
TPSA91.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]acetamide?
The IUPAC name of 2-[4-[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]acetamide (CID 50829746) is 2-[4-[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]acetamide.
What is the SMILES notation for 2-[4-[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]acetamide?
The canonical SMILES for 2-[4-[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]acetamide is CC(C)(C)Nc1c(-c2ccc(F)cc2)nc2sc(N3CCN(CC(N)=O)CC3)nn12.
What is the InChIKey of 2-[4-[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]acetamide?
The InChIKey is JPYIHOIGMUEGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN7OS/c1-20(2,3)24-17-16(13-4-6-14(21)7-5-13)23-18-28(17)25-19(30-18)27-10-8-26(9-11-27)12-15(22)29/h4-7,24H,8-12H2,1-3H3,(H2,22,29).
What are the key properties of 2-[4-[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]acetamide?
2-[4-[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]acetamide has a molecular weight of 431.54 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]acetamide is sourced from PubChem (CID 50829746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).