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

C14H17F3N4OS — CID 77090258

IUPAC2-[4-[(5-ethylfuran-2-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCCc1ccc(CN2CCN(c3nnc(C(F)(F)F)s3)CC2)o1
InChIInChI=1S/C14H17F3N4OS/c1-2-10-3-4-11(22-10)9-20-5-7-21(8-6-20)13-19-18-12(23-13)14(15,16)17/h3-4H,2,5-9H2,1H3
InChIKeyWKVPRFAVYGMCEO-UHFFFAOYSA-N
MW346.38 g/mol
LogP3.03
Rot. Bonds4

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

2-[4-[(5-ethylfuran-2-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole (PubChem CID 77090258) has the molecular formula C14H17F3N4OS and a molecular weight of 346.38 g/mol. Its IUPAC name is 2-[4-[(5-ethylfuran-2-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[4-[(5-ethylfuran-2-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
PubChem CID77090258
Molecular FormulaC14H17F3N4OS
Molecular Weight346.38 g/mol
Exact Mass346.11
IUPAC Name2-[4-[(5-ethylfuran-2-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCCc1ccc(CN2CCN(c3nnc(C(F)(F)F)s3)CC2)o1
InChIInChI=1S/C14H17F3N4OS/c1-2-10-3-4-11(22-10)9-20-5-7-21(8-6-20)13-19-18-12(23-13)14(15,16)17/h3-4H,2,5-9H2,1H3
InChIKeyWKVPRFAVYGMCEO-UHFFFAOYSA-N
XLogP3.03
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 50960254
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CID 71921681
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CID 75522326
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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-ethylfuran-2-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-[4-[(5-ethylfuran-2-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole (CID 77090258) is 2-[4-[(5-ethylfuran-2-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-[4-[(5-ethylfuran-2-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-[4-[(5-ethylfuran-2-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole is CCc1ccc(CN2CCN(c3nnc(C(F)(F)F)s3)CC2)o1.
What is the InChIKey of 2-[4-[(5-ethylfuran-2-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The InChIKey is WKVPRFAVYGMCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4OS/c1-2-10-3-4-11(22-10)9-20-5-7-21(8-6-20)13-19-18-12(23-13)14(15,16)17/h3-4H,2,5-9H2,1H3.
What are the key properties of 2-[4-[(5-ethylfuran-2-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
2-[4-[(5-ethylfuran-2-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole has a molecular weight of 346.38 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-ethylfuran-2-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 77090258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).