4-ethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiadiazole-5-carboxamide

C12H18F3N5OS — CID 120813397

IUPAC4-ethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiadiazole-5-carboxamide
SMILESCCc1nnsc1C(=O)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C12H18F3N5OS/c1-2-8-10(22-19-18-8)11(21)17-7-9(12(13,14)15)20-5-3-16-4-6-20/h9,16H,2-7H2,1H3,(H,17,21)
InChIKeyJHWHNVLQYDNTND-UHFFFAOYSA-N
MW337.37 g/mol
LogP0.67
Rot. Bonds5

About 4-ethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiadiazole-5-carboxamide

4-ethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiadiazole-5-carboxamide (PubChem CID 120813397) has the molecular formula C12H18F3N5OS and a molecular weight of 337.37 g/mol. Its IUPAC name is 4-ethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiadiazole-5-carboxamide.

Molecular Properties

Compound Name4-ethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiadiazole-5-carboxamide
PubChem CID120813397
Molecular FormulaC12H18F3N5OS
Molecular Weight337.37 g/mol
Exact Mass337.12
IUPAC Name4-ethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiadiazole-5-carboxamide
SMILESCCc1nnsc1C(=O)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C12H18F3N5OS/c1-2-8-10(22-19-18-8)11(21)17-7-9(12(13,14)15)20-5-3-16-4-6-20/h9,16H,2-7H2,1H3,(H,17,21)
InChIKeyJHWHNVLQYDNTND-UHFFFAOYSA-N
XLogP0.67
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiadiazole-5-carboxamide?
The IUPAC name of 4-ethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiadiazole-5-carboxamide (CID 120813397) is 4-ethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiadiazole-5-carboxamide.
What is the SMILES notation for 4-ethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiadiazole-5-carboxamide?
The canonical SMILES for 4-ethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiadiazole-5-carboxamide is CCc1nnsc1C(=O)NCC(N1CCNCC1)C(F)(F)F.
What is the InChIKey of 4-ethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiadiazole-5-carboxamide?
The InChIKey is JHWHNVLQYDNTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N5OS/c1-2-8-10(22-19-18-8)11(21)17-7-9(12(13,14)15)20-5-3-16-4-6-20/h9,16H,2-7H2,1H3,(H,17,21).
What are the key properties of 4-ethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiadiazole-5-carboxamide?
4-ethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiadiazole-5-carboxamide has a molecular weight of 337.37 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiadiazole-5-carboxamide is sourced from PubChem (CID 120813397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).