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

C23H24F2N6O2S — CID 90359965

IUPAC5-[5-(1,1-difluoroethyl)-6-piperazin-1-yl-3-pyridinyl]-2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nn3c(-c4cnc(N5CCNCC5)c(C(C)(F)F)c4)cnc3s2)cc1OC
InChIInChI=1S/C23H24F2N6O2S/c1-23(24,25)16-10-15(12-27-20(16)30-8-6-26-7-9-30)17-13-28-22-31(17)29-21(34-22)14-4-5-18(32-2)19(11-14)33-3/h4-5,10-13,26H,6-9H2,1-3H3
InChIKeyQITCSKZHKDTQGC-UHFFFAOYSA-N
MW486.55 g/mol
LogP4.06
Rot. Bonds6

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

5-[5-(1,1-difluoroethyl)-6-piperazin-1-yl-3-pyridinyl]-2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 90359965) has the molecular formula C23H24F2N6O2S and a molecular weight of 486.55 g/mol. Its IUPAC name is 5-[5-(1,1-difluoroethyl)-6-piperazin-1-yl-3-pyridinyl]-2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name5-[5-(1,1-difluoroethyl)-6-piperazin-1-yl-3-pyridinyl]-2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole
PubChem CID90359965
Molecular FormulaC23H24F2N6O2S
Molecular Weight486.55 g/mol
Exact Mass486.16
IUPAC Name5-[5-(1,1-difluoroethyl)-6-piperazin-1-yl-3-pyridinyl]-2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nn3c(-c4cnc(N5CCNCC5)c(C(C)(F)F)c4)cnc3s2)cc1OC
InChIInChI=1S/C23H24F2N6O2S/c1-23(24,25)16-10-15(12-27-20(16)30-8-6-26-7-9-30)17-13-28-22-31(17)29-21(34-22)14-4-5-18(32-2)19(11-14)33-3/h4-5,10-13,26H,6-9H2,1-3H3
InChIKeyQITCSKZHKDTQGC-UHFFFAOYSA-N
XLogP4.06
TPSA76.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(1,1-difluoroethyl)-6-piperazin-1-yl-3-pyridinyl]-2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 5-[5-(1,1-difluoroethyl)-6-piperazin-1-yl-3-pyridinyl]-2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole (CID 90359965) is 5-[5-(1,1-difluoroethyl)-6-piperazin-1-yl-3-pyridinyl]-2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 5-[5-(1,1-difluoroethyl)-6-piperazin-1-yl-3-pyridinyl]-2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 5-[5-(1,1-difluoroethyl)-6-piperazin-1-yl-3-pyridinyl]-2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole is COc1ccc(-c2nn3c(-c4cnc(N5CCNCC5)c(C(C)(F)F)c4)cnc3s2)cc1OC.
What is the InChIKey of 5-[5-(1,1-difluoroethyl)-6-piperazin-1-yl-3-pyridinyl]-2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is QITCSKZHKDTQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N6O2S/c1-23(24,25)16-10-15(12-27-20(16)30-8-6-26-7-9-30)17-13-28-22-31(17)29-21(34-22)14-4-5-18(32-2)19(11-14)33-3/h4-5,10-13,26H,6-9H2,1-3H3.
What are the key properties of 5-[5-(1,1-difluoroethyl)-6-piperazin-1-yl-3-pyridinyl]-2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole?
5-[5-(1,1-difluoroethyl)-6-piperazin-1-yl-3-pyridinyl]-2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 486.55 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(1,1-difluoroethyl)-6-piperazin-1-yl-3-pyridinyl]-2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 90359965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).