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

C14H19F3N6OS — CID 91843094

IUPAC2-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCOCCn1cncc1CN1CCN(c2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C14H19F3N6OS/c1-24-7-6-23-10-18-8-11(23)9-21-2-4-22(5-3-21)13-20-19-12(25-13)14(15,16)17/h8,10H,2-7,9H2,1H3
InChIKeyUGBTXTUGNLZPRT-UHFFFAOYSA-N
MW376.41 g/mol
LogP1.72
Rot. Bonds6

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

2-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole (PubChem CID 91843094) has the molecular formula C14H19F3N6OS and a molecular weight of 376.41 g/mol. Its IUPAC name is 2-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
PubChem CID91843094
Molecular FormulaC14H19F3N6OS
Molecular Weight376.41 g/mol
Exact Mass376.13
IUPAC Name2-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCOCCn1cncc1CN1CCN(c2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C14H19F3N6OS/c1-24-7-6-23-10-18-8-11(23)9-21-2-4-22(5-3-21)13-20-19-12(25-13)14(15,16)17/h8,10H,2-7,9H2,1H3
InChIKeyUGBTXTUGNLZPRT-UHFFFAOYSA-N
XLogP1.72
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole (CID 91843094) is 2-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole is COCCn1cncc1CN1CCN(c2nnc(C(F)(F)F)s2)CC1.
What is the InChIKey of 2-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The InChIKey is UGBTXTUGNLZPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N6OS/c1-24-7-6-23-10-18-8-11(23)9-21-2-4-22(5-3-21)13-20-19-12(25-13)14(15,16)17/h8,10H,2-7,9H2,1H3.
What are the key properties of 2-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
2-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole has a molecular weight of 376.41 g/mol, XLogP of 1.72, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 91843094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).