2-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole

C18H19F3N6S — CID 133456911

IUPAC2-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole
SMILESFc1ccc(Cc2nnc(N3CCN(Cc4nccn4C(F)F)CC3)s2)cc1
InChIInChI=1S/C18H19F3N6S/c19-14-3-1-13(2-4-14)11-16-23-24-18(28-16)26-9-7-25(8-10-26)12-15-22-5-6-27(15)17(20)21/h1-6,17H,7-12H2
InChIKeyHOFBXSLPKGFEQQ-UHFFFAOYSA-N
MW408.45 g/mol
LogP3.18
Rot. Bonds6

About 2-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole

2-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole (PubChem CID 133456911) has the molecular formula C18H19F3N6S and a molecular weight of 408.45 g/mol. Its IUPAC name is 2-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole
PubChem CID133456911
Molecular FormulaC18H19F3N6S
Molecular Weight408.45 g/mol
Exact Mass408.13
IUPAC Name2-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole
SMILESFc1ccc(Cc2nnc(N3CCN(Cc4nccn4C(F)F)CC3)s2)cc1
InChIInChI=1S/C18H19F3N6S/c19-14-3-1-13(2-4-14)11-16-23-24-18(28-16)26-9-7-25(8-10-26)12-15-22-5-6-27(15)17(20)21/h1-6,17H,7-12H2
InChIKeyHOFBXSLPKGFEQQ-UHFFFAOYSA-N
XLogP3.18
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole?
The IUPAC name of 2-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole (CID 133456911) is 2-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole is Fc1ccc(Cc2nnc(N3CCN(Cc4nccn4C(F)F)CC3)s2)cc1.
What is the InChIKey of 2-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole?
The InChIKey is HOFBXSLPKGFEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6S/c19-14-3-1-13(2-4-14)11-16-23-24-18(28-16)26-9-7-25(8-10-26)12-15-22-5-6-27(15)17(20)21/h1-6,17H,7-12H2.
What are the key properties of 2-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole?
2-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole has a molecular weight of 408.45 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole is sourced from PubChem (CID 133456911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).