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

C25H37FN8OS — CID 50772108

IUPAC2-[[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[2-(4-ethylpiperazin-1-yl)ethyl]acetamide
SMILESCCN1CCN(CCNC(=O)CN(C)c2nn3c(NC(C)(C)C)c(-c4cccc(F)c4)nc3s2)CC1
InChIInChI=1S/C25H37FN8OS/c1-6-32-12-14-33(15-13-32)11-10-27-20(35)17-31(5)24-30-34-22(29-25(2,3)4)21(28-23(34)36-24)18-8-7-9-19(26)16-18/h7-9,16,29H,6,10-15,17H2,1-5H3,(H,27,35)
InChIKeyNZMKHBDIXCGFKY-UHFFFAOYSA-N
MW516.69 g/mol
LogP3.00
Rot. Bonds9

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

2-[[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[2-(4-ethylpiperazin-1-yl)ethyl]acetamide (PubChem CID 50772108) has the molecular formula C25H37FN8OS and a molecular weight of 516.69 g/mol. Its IUPAC name is 2-[[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[2-(4-ethylpiperazin-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[2-(4-ethylpiperazin-1-yl)ethyl]acetamide
PubChem CID50772108
Molecular FormulaC25H37FN8OS
Molecular Weight516.69 g/mol
Exact Mass516.28
IUPAC Name2-[[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[2-(4-ethylpiperazin-1-yl)ethyl]acetamide
SMILESCCN1CCN(CCNC(=O)CN(C)c2nn3c(NC(C)(C)C)c(-c4cccc(F)c4)nc3s2)CC1
InChIInChI=1S/C25H37FN8OS/c1-6-32-12-14-33(15-13-32)11-10-27-20(35)17-31(5)24-30-34-22(29-25(2,3)4)21(28-23(34)36-24)18-8-7-9-19(26)16-18/h7-9,16,29H,6,10-15,17H2,1-5H3,(H,27,35)
InChIKeyNZMKHBDIXCGFKY-UHFFFAOYSA-N
XLogP3.00
TPSA81.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.69
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[2-(4-ethylpiperazin-1-yl)ethyl]acetamide with MolForge

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Related Compounds

CID 16020562
CID 16020562
CID 16020590
CID 16020590
CID 10091184
CID 10091184
CID 16020560
CID 16020560
CID 16020568
CID 16020568
CID 16020570
CID 16020570
CID 16020592
CID 16020592
CID 16020596
CID 16020596
CID 16020564
CID 16020564
CID 16020566
CID 16020566
CID 6625912
CID 6625912
CID 16020594
CID 16020594

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[2-(4-ethylpiperazin-1-yl)ethyl]acetamide?
The IUPAC name of 2-[[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[2-(4-ethylpiperazin-1-yl)ethyl]acetamide (CID 50772108) is 2-[[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[2-(4-ethylpiperazin-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-[[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[2-(4-ethylpiperazin-1-yl)ethyl]acetamide?
The canonical SMILES for 2-[[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[2-(4-ethylpiperazin-1-yl)ethyl]acetamide is CCN1CCN(CCNC(=O)CN(C)c2nn3c(NC(C)(C)C)c(-c4cccc(F)c4)nc3s2)CC1.
What is the InChIKey of 2-[[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[2-(4-ethylpiperazin-1-yl)ethyl]acetamide?
The InChIKey is NZMKHBDIXCGFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37FN8OS/c1-6-32-12-14-33(15-13-32)11-10-27-20(35)17-31(5)24-30-34-22(29-25(2,3)4)21(28-23(34)36-24)18-8-7-9-19(26)16-18/h7-9,16,29H,6,10-15,17H2,1-5H3,(H,27,35).
What are the key properties of 2-[[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[2-(4-ethylpiperazin-1-yl)ethyl]acetamide?
2-[[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[2-(4-ethylpiperazin-1-yl)ethyl]acetamide has a molecular weight of 516.69 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[2-(4-ethylpiperazin-1-yl)ethyl]acetamide is sourced from PubChem (CID 50772108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).