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

C14H19F3N6S — CID 118768197

IUPAC2-[4-[(1-propan-2-ylimidazol-2-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCC(C)n1ccnc1CN1CCN(c2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C14H19F3N6S/c1-10(2)23-4-3-18-11(23)9-21-5-7-22(8-6-21)13-20-19-12(24-13)14(15,16)17/h3-4,10H,5-9H2,1-2H3
InChIKeyFSXCGFJBKGNAFG-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.66
Rot. Bonds4

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

2-[4-[(1-propan-2-ylimidazol-2-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole (PubChem CID 118768197) has the molecular formula C14H19F3N6S and a molecular weight of 360.41 g/mol. Its IUPAC name is 2-[4-[(1-propan-2-ylimidazol-2-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[4-[(1-propan-2-ylimidazol-2-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
PubChem CID118768197
Molecular FormulaC14H19F3N6S
Molecular Weight360.41 g/mol
Exact Mass360.13
IUPAC Name2-[4-[(1-propan-2-ylimidazol-2-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCC(C)n1ccnc1CN1CCN(c2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C14H19F3N6S/c1-10(2)23-4-3-18-11(23)9-21-5-7-22(8-6-21)13-20-19-12(24-13)14(15,16)17/h3-4,10H,5-9H2,1-2H3
InChIKeyFSXCGFJBKGNAFG-UHFFFAOYSA-N
XLogP2.66
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-propan-2-ylimidazol-2-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-[4-[(1-propan-2-ylimidazol-2-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole (CID 118768197) is 2-[4-[(1-propan-2-ylimidazol-2-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-[4-[(1-propan-2-ylimidazol-2-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-[4-[(1-propan-2-ylimidazol-2-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole is CC(C)n1ccnc1CN1CCN(c2nnc(C(F)(F)F)s2)CC1.
What is the InChIKey of 2-[4-[(1-propan-2-ylimidazol-2-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The InChIKey is FSXCGFJBKGNAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N6S/c1-10(2)23-4-3-18-11(23)9-21-5-7-22(8-6-21)13-20-19-12(24-13)14(15,16)17/h3-4,10H,5-9H2,1-2H3.
What are the key properties of 2-[4-[(1-propan-2-ylimidazol-2-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
2-[4-[(1-propan-2-ylimidazol-2-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole has a molecular weight of 360.41 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-propan-2-ylimidazol-2-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 118768197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).