2-[4-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-1,3-thiazole-4-carboxylic acid

C11H11F2N5O2S2 — CID 167889018

IUPAC2-[4-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(N2CCN(c3nnc(C(F)F)s3)CC2)n1
InChIInChI=1S/C11H11F2N5O2S2/c12-7(13)8-15-16-11(22-8)18-3-1-17(2-4-18)10-14-6(5-21-10)9(19)20/h5,7H,1-4H2,(H,19,20)
InChIKeyLMRJUPMLPWSNBE-UHFFFAOYSA-N
MW347.37 g/mol
LogP1.96
Rot. Bonds4

About 2-[4-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-1,3-thiazole-4-carboxylic acid

2-[4-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 167889018) has the molecular formula C11H11F2N5O2S2 and a molecular weight of 347.37 g/mol. Its IUPAC name is 2-[4-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID167889018
Molecular FormulaC11H11F2N5O2S2
Molecular Weight347.37 g/mol
Exact Mass347.03
IUPAC Name2-[4-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(N2CCN(c3nnc(C(F)F)s3)CC2)n1
InChIInChI=1S/C11H11F2N5O2S2/c12-7(13)8-15-16-11(22-8)18-3-1-17(2-4-18)10-14-6(5-21-10)9(19)20/h5,7H,1-4H2,(H,19,20)
InChIKeyLMRJUPMLPWSNBE-UHFFFAOYSA-N
XLogP1.96
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[4-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-1,3-thiazole-4-carboxylic acid (CID 167889018) is 2-[4-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[4-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[4-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(N2CCN(c3nnc(C(F)F)s3)CC2)n1.
What is the InChIKey of 2-[4-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is LMRJUPMLPWSNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N5O2S2/c12-7(13)8-15-16-11(22-8)18-3-1-17(2-4-18)10-14-6(5-21-10)9(19)20/h5,7H,1-4H2,(H,19,20).
What are the key properties of 2-[4-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[4-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 347.37 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 167889018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).