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

C13H17F3N4O2S — CID 1394550

IUPAC4-(4-methylpiperidin-1-yl)-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCC1CCN(C(=O)CCC(=O)Nc2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C13H17F3N4O2S/c1-8-4-6-20(7-5-8)10(22)3-2-9(21)17-12-19-18-11(23-12)13(14,15)16/h8H,2-7H2,1H3,(H,17,19,21)
InChIKeyCWFMAPANOQFXCO-UHFFFAOYSA-N
MW350.37 g/mol
LogP2.53
Rot. Bonds4

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

4-(4-methylpiperidin-1-yl)-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 1394550) has the molecular formula C13H17F3N4O2S and a molecular weight of 350.37 g/mol. Its IUPAC name is 4-(4-methylpiperidin-1-yl)-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound Name4-(4-methylpiperidin-1-yl)-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID1394550
Molecular FormulaC13H17F3N4O2S
Molecular Weight350.37 g/mol
Exact Mass350.10
IUPAC Name4-(4-methylpiperidin-1-yl)-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCC1CCN(C(=O)CCC(=O)Nc2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C13H17F3N4O2S/c1-8-4-6-20(7-5-8)10(22)3-2-9(21)17-12-19-18-11(23-12)13(14,15)16/h8H,2-7H2,1H3,(H,17,19,21)
InChIKeyCWFMAPANOQFXCO-UHFFFAOYSA-N
XLogP2.53
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-oxo-4-(piperidin-1-yl)-N-[(2Z)-5-propyl-1,3,4-thiadiazol-2(3H)-ylidene]butanamide
CID 945634
4-(4-cyclohexylpiperazin-1-yl)-4-oxo-N-(5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl)butanamide
CID 664533
N-(5-Methyl-1,3,4-thiadiazol-2-YL)-4-(4-methylpiperidin-1-YL)-4-oxobutanamide
CID 663862
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-piperidin-1-ylbutanamide
CID 1397851
N-[(2Z)-5-(2-methylpropyl)-1,3,4-thiadiazol-2(3H)-ylidene]-4-oxo-4-(piperidin-1-yl)butanamide
CID 942712
Butyramide, N-(5-cyclohexyl-[1,3,4]thiadiazol-2-yl)-4-(2-methylpiperidin-1-yl)-4-oxo-
CID 4921589
4-(4-cyclopentylpiperazin-1-yl)-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 664191
4-(3,5-dimethylpiperidin-1-yl)-4-oxo-N-[(2Z)-5-(propan-2-yl)-1,3,4-thiadiazol-2(3H)-ylidene]butanamide
CID 3547284
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-(3,5-dimethylpiperidin-1-yl)-4-oxobutanamide
CID 4237818
4-(2-methylpiperidin-1-yl)-4-oxo-N-[(2Z)-5-(trifluoromethyl)-1,3,4-thiadiazol-2(3H)-ylidene]butanamide
CID 3776282
4-(3,5-dimethyl-1-piperidinyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide
CID 4033235
4-(4-methylpiperidin-1-yl)-N-[(2Z)-5-(2-methylpropyl)-1,3,4-thiadiazol-2(3H)-ylidene]-4-oxobutanamide
CID 941895

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperidin-1-yl)-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of 4-(4-methylpiperidin-1-yl)-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide (CID 1394550) is 4-(4-methylpiperidin-1-yl)-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for 4-(4-methylpiperidin-1-yl)-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for 4-(4-methylpiperidin-1-yl)-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide is CC1CCN(C(=O)CCC(=O)Nc2nnc(C(F)(F)F)s2)CC1.
What is the InChIKey of 4-(4-methylpiperidin-1-yl)-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is CWFMAPANOQFXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O2S/c1-8-4-6-20(7-5-8)10(22)3-2-9(21)17-12-19-18-11(23-12)13(14,15)16/h8H,2-7H2,1H3,(H,17,19,21).
What are the key properties of 4-(4-methylpiperidin-1-yl)-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
4-(4-methylpiperidin-1-yl)-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 350.37 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperidin-1-yl)-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 1394550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).