4-(4-cyclohexylpiperazin-1-yl)-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide

C17H24F3N5O2S — CID 664533

IUPAC4-(4-cyclohexylpiperazin-1-yl)-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESO=C(CCC(=O)N1CCN(C2CCCCC2)CC1)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C17H24F3N5O2S/c18-17(19,20)15-22-23-16(28-15)21-13(26)6-7-14(27)25-10-8-24(9-11-25)12-4-2-1-3-5-12/h12H,1-11H2,(H,21,23,26)
InChIKeyJKONCDDIMRJEAZ-UHFFFAOYSA-N
MW419.47 g/mol
LogP2.75
Rot. Bonds5

About 4-(4-cyclohexylpiperazin-1-yl)-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide

4-(4-cyclohexylpiperazin-1-yl)-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 664533) has the molecular formula C17H24F3N5O2S and a molecular weight of 419.47 g/mol. Its IUPAC name is 4-(4-cyclohexylpiperazin-1-yl)-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound Name4-(4-cyclohexylpiperazin-1-yl)-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID664533
Molecular FormulaC17H24F3N5O2S
Molecular Weight419.47 g/mol
Exact Mass419.16
IUPAC Name4-(4-cyclohexylpiperazin-1-yl)-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESO=C(CCC(=O)N1CCN(C2CCCCC2)CC1)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C17H24F3N5O2S/c18-17(19,20)15-22-23-16(28-15)21-13(26)6-7-14(27)25-10-8-24(9-11-25)12-4-2-1-3-5-12/h12H,1-11H2,(H,21,23,26)
InChIKeyJKONCDDIMRJEAZ-UHFFFAOYSA-N
XLogP2.75
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclohexylpiperazin-1-yl)-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of 4-(4-cyclohexylpiperazin-1-yl)-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide (CID 664533) is 4-(4-cyclohexylpiperazin-1-yl)-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for 4-(4-cyclohexylpiperazin-1-yl)-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for 4-(4-cyclohexylpiperazin-1-yl)-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide is O=C(CCC(=O)N1CCN(C2CCCCC2)CC1)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of 4-(4-cyclohexylpiperazin-1-yl)-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is JKONCDDIMRJEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N5O2S/c18-17(19,20)15-22-23-16(28-15)21-13(26)6-7-14(27)25-10-8-24(9-11-25)12-4-2-1-3-5-12/h12H,1-11H2,(H,21,23,26).
What are the key properties of 4-(4-cyclohexylpiperazin-1-yl)-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
4-(4-cyclohexylpiperazin-1-yl)-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 419.47 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclohexylpiperazin-1-yl)-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 664533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).