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

C23H23F3N6O2S — CID 66716981

IUPAC2-(3,4-dimethoxyphenyl)-5-[6-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nn3c(-c4cnc(N5CCN(C)CC5)c(C(F)(F)F)c4)cnc3s2)cc1OC
InChIInChI=1S/C23H23F3N6O2S/c1-30-6-8-31(9-7-30)20-16(23(24,25)26)10-15(12-27-20)17-13-28-22-32(17)29-21(35-22)14-4-5-18(33-2)19(11-14)34-3/h4-5,10-13H,6-9H2,1-3H3
InChIKeyTYUAFSOVSKDGIB-UHFFFAOYSA-N
MW504.54 g/mol
LogP4.31
Rot. Bonds5

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

2-(3,4-dimethoxyphenyl)-5-[6-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 66716981) has the molecular formula C23H23F3N6O2S and a molecular weight of 504.54 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5-[6-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5-[6-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazole
PubChem CID66716981
Molecular FormulaC23H23F3N6O2S
Molecular Weight504.54 g/mol
Exact Mass504.16
IUPAC Name2-(3,4-dimethoxyphenyl)-5-[6-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nn3c(-c4cnc(N5CCN(C)CC5)c(C(F)(F)F)c4)cnc3s2)cc1OC
InChIInChI=1S/C23H23F3N6O2S/c1-30-6-8-31(9-7-30)20-16(23(24,25)26)10-15(12-27-20)17-13-28-22-32(17)29-21(35-22)14-4-5-18(33-2)19(11-14)34-3/h4-5,10-13H,6-9H2,1-3H3
InChIKeyTYUAFSOVSKDGIB-UHFFFAOYSA-N
XLogP4.31
TPSA68.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5-[6-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5-[6-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazole (CID 66716981) is 2-(3,4-dimethoxyphenyl)-5-[6-(4-methylpiperazin-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-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5-[6-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazole is COc1ccc(-c2nn3c(-c4cnc(N5CCN(C)CC5)c(C(F)(F)F)c4)cnc3s2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5-[6-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is TYUAFSOVSKDGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O2S/c1-30-6-8-31(9-7-30)20-16(23(24,25)26)10-15(12-27-20)17-13-28-22-32(17)29-21(35-22)14-4-5-18(33-2)19(11-14)34-3/h4-5,10-13H,6-9H2,1-3H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-5-[6-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazole?
2-(3,4-dimethoxyphenyl)-5-[6-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 504.54 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5-[6-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 66716981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).