2-(3,4-dimethoxyphenyl)-5-[6-piperazin-1-yl-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazole

C22H21F3N6O2S — CID 66716952

IUPAC2-(3,4-dimethoxyphenyl)-5-[6-piperazin-1-yl-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nn3c(-c4cnc(N5CCNCC5)c(C(F)(F)F)c4)cnc3s2)cc1OC
InChIInChI=1S/C22H21F3N6O2S/c1-32-17-4-3-13(10-18(17)33-2)20-29-31-16(12-28-21(31)34-20)14-9-15(22(23,24)25)19(27-11-14)30-7-5-26-6-8-30/h3-4,9-12,26H,5-8H2,1-2H3
InChIKeyOMOMOEILAGAXCG-UHFFFAOYSA-N
MW490.51 g/mol
LogP3.97
Rot. Bonds5

About 2-(3,4-dimethoxyphenyl)-5-[6-piperazin-1-yl-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazole

2-(3,4-dimethoxyphenyl)-5-[6-piperazin-1-yl-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 66716952) has the molecular formula C22H21F3N6O2S and a molecular weight of 490.51 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5-[6-piperazin-1-yl-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5-[6-piperazin-1-yl-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazole
PubChem CID66716952
Molecular FormulaC22H21F3N6O2S
Molecular Weight490.51 g/mol
Exact Mass490.14
IUPAC Name2-(3,4-dimethoxyphenyl)-5-[6-piperazin-1-yl-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nn3c(-c4cnc(N5CCNCC5)c(C(F)(F)F)c4)cnc3s2)cc1OC
InChIInChI=1S/C22H21F3N6O2S/c1-32-17-4-3-13(10-18(17)33-2)20-29-31-16(12-28-21(31)34-20)14-9-15(22(23,24)25)19(27-11-14)30-7-5-26-6-8-30/h3-4,9-12,26H,5-8H2,1-2H3
InChIKeyOMOMOEILAGAXCG-UHFFFAOYSA-N
XLogP3.97
TPSA76.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5-[6-piperazin-1-yl-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5-[6-piperazin-1-yl-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazole (CID 66716952) is 2-(3,4-dimethoxyphenyl)-5-[6-piperazin-1-yl-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5-[6-piperazin-1-yl-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5-[6-piperazin-1-yl-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazole is COc1ccc(-c2nn3c(-c4cnc(N5CCNCC5)c(C(F)(F)F)c4)cnc3s2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5-[6-piperazin-1-yl-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is OMOMOEILAGAXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O2S/c1-32-17-4-3-13(10-18(17)33-2)20-29-31-16(12-28-21(31)34-20)14-9-15(22(23,24)25)19(27-11-14)30-7-5-26-6-8-30/h3-4,9-12,26H,5-8H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-5-[6-piperazin-1-yl-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazole?
2-(3,4-dimethoxyphenyl)-5-[6-piperazin-1-yl-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 490.51 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5-[6-piperazin-1-yl-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 66716952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).