[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-(thiolan-2-yl)methanone

C14H20F2N4OS — CID 71870102

IUPAC[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-(thiolan-2-yl)methanone
SMILESO=C(C1CCCS1)N1CCN(Cc2nccn2C(F)F)CC1
InChIInChI=1S/C14H20F2N4OS/c15-14(16)20-4-3-17-12(20)10-18-5-7-19(8-6-18)13(21)11-2-1-9-22-11/h3-4,11,14H,1-2,5-10H2
InChIKeyZFXAUXWTRCBKSU-UHFFFAOYSA-N
MW330.40 g/mol
LogP1.82
Rot. Bonds4

About [4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-(thiolan-2-yl)methanone

[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-(thiolan-2-yl)methanone (PubChem CID 71870102) has the molecular formula C14H20F2N4OS and a molecular weight of 330.40 g/mol. Its IUPAC name is [4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-(thiolan-2-yl)methanone.

Molecular Properties

Compound Name[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-(thiolan-2-yl)methanone
PubChem CID71870102
Molecular FormulaC14H20F2N4OS
Molecular Weight330.40 g/mol
Exact Mass330.13
IUPAC Name[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-(thiolan-2-yl)methanone
SMILESO=C(C1CCCS1)N1CCN(Cc2nccn2C(F)F)CC1
InChIInChI=1S/C14H20F2N4OS/c15-14(16)20-4-3-17-12(20)10-18-5-7-19(8-6-18)13(21)11-2-1-9-22-11/h3-4,11,14H,1-2,5-10H2
InChIKeyZFXAUXWTRCBKSU-UHFFFAOYSA-N
XLogP1.82
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-(thiolan-2-yl)methanone?
The IUPAC name of [4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-(thiolan-2-yl)methanone (CID 71870102) is [4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-(thiolan-2-yl)methanone.
What is the SMILES notation for [4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-(thiolan-2-yl)methanone?
The canonical SMILES for [4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-(thiolan-2-yl)methanone is O=C(C1CCCS1)N1CCN(Cc2nccn2C(F)F)CC1.
What is the InChIKey of [4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-(thiolan-2-yl)methanone?
The InChIKey is ZFXAUXWTRCBKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N4OS/c15-14(16)20-4-3-17-12(20)10-18-5-7-19(8-6-18)13(21)11-2-1-9-22-11/h3-4,11,14H,1-2,5-10H2.
What are the key properties of [4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-(thiolan-2-yl)methanone?
[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-(thiolan-2-yl)methanone has a molecular weight of 330.40 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-(thiolan-2-yl)methanone is sourced from PubChem (CID 71870102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).