4-(2,5-dimethylthiophen-3-yl)-4-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)butanamide

C17H24F3N3O2S — CID 120811269

IUPAC4-(2,5-dimethylthiophen-3-yl)-4-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)butanamide
SMILESCc1cc(C(=O)CCC(=O)NCC(N2CCNCC2)C(F)(F)F)c(C)s1
InChIInChI=1S/C17H24F3N3O2S/c1-11-9-13(12(2)26-11)14(24)3-4-16(25)22-10-15(17(18,19)20)23-7-5-21-6-8-23/h9,15,21H,3-8,10H2,1-2H3,(H,22,25)
InChIKeyVCRSWXSPTNWEKV-UHFFFAOYSA-N
MW391.46 g/mol
LogP2.28
Rot. Bonds7

About 4-(2,5-dimethylthiophen-3-yl)-4-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)butanamide

4-(2,5-dimethylthiophen-3-yl)-4-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)butanamide (PubChem CID 120811269) has the molecular formula C17H24F3N3O2S and a molecular weight of 391.46 g/mol. Its IUPAC name is 4-(2,5-dimethylthiophen-3-yl)-4-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)butanamide.

Molecular Properties

Compound Name4-(2,5-dimethylthiophen-3-yl)-4-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)butanamide
PubChem CID120811269
Molecular FormulaC17H24F3N3O2S
Molecular Weight391.46 g/mol
Exact Mass391.15
IUPAC Name4-(2,5-dimethylthiophen-3-yl)-4-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)butanamide
SMILESCc1cc(C(=O)CCC(=O)NCC(N2CCNCC2)C(F)(F)F)c(C)s1
InChIInChI=1S/C17H24F3N3O2S/c1-11-9-13(12(2)26-11)14(24)3-4-16(25)22-10-15(17(18,19)20)23-7-5-21-6-8-23/h9,15,21H,3-8,10H2,1-2H3,(H,22,25)
InChIKeyVCRSWXSPTNWEKV-UHFFFAOYSA-N
XLogP2.28
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylthiophen-3-yl)-4-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)butanamide?
The IUPAC name of 4-(2,5-dimethylthiophen-3-yl)-4-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)butanamide (CID 120811269) is 4-(2,5-dimethylthiophen-3-yl)-4-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)butanamide.
What is the SMILES notation for 4-(2,5-dimethylthiophen-3-yl)-4-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)butanamide?
The canonical SMILES for 4-(2,5-dimethylthiophen-3-yl)-4-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)butanamide is Cc1cc(C(=O)CCC(=O)NCC(N2CCNCC2)C(F)(F)F)c(C)s1.
What is the InChIKey of 4-(2,5-dimethylthiophen-3-yl)-4-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)butanamide?
The InChIKey is VCRSWXSPTNWEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O2S/c1-11-9-13(12(2)26-11)14(24)3-4-16(25)22-10-15(17(18,19)20)23-7-5-21-6-8-23/h9,15,21H,3-8,10H2,1-2H3,(H,22,25).
What are the key properties of 4-(2,5-dimethylthiophen-3-yl)-4-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)butanamide?
4-(2,5-dimethylthiophen-3-yl)-4-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)butanamide has a molecular weight of 391.46 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylthiophen-3-yl)-4-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)butanamide is sourced from PubChem (CID 120811269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).