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

C16H22F3N5O2S — CID 664191

IUPAC4-(4-cyclopentylpiperazin-1-yl)-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESO=C(CCC(=O)N1CCN(C2CCCC2)CC1)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C16H22F3N5O2S/c17-16(18,19)14-21-22-15(27-14)20-12(25)5-6-13(26)24-9-7-23(8-10-24)11-3-1-2-4-11/h11H,1-10H2,(H,20,22,25)
InChIKeyGBRGNPBOTMLIDW-UHFFFAOYSA-N
MW405.45 g/mol
LogP2.36
Rot. Bonds5

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

4-(4-cyclopentylpiperazin-1-yl)-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 664191) has the molecular formula C16H22F3N5O2S and a molecular weight of 405.45 g/mol. Its IUPAC name is 4-(4-cyclopentylpiperazin-1-yl)-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound Name4-(4-cyclopentylpiperazin-1-yl)-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID664191
Molecular FormulaC16H22F3N5O2S
Molecular Weight405.45 g/mol
Exact Mass405.14
IUPAC Name4-(4-cyclopentylpiperazin-1-yl)-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESO=C(CCC(=O)N1CCN(C2CCCC2)CC1)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C16H22F3N5O2S/c17-16(18,19)14-21-22-15(27-14)20-12(25)5-6-13(26)24-9-7-23(8-10-24)11-3-1-2-4-11/h11H,1-10H2,(H,20,22,25)
InChIKeyGBRGNPBOTMLIDW-UHFFFAOYSA-N
XLogP2.36
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-cyclohexylpiperazin-1-yl)-4-oxo-N-[(2Z)-5-(propan-2-yl)-1,3,4-thiadiazol-2(3H)-ylidene]butanamide
CID 664087
4-(4-cyclohexylpiperazin-1-yl)-4-oxo-N-(5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl)butanamide
CID 664533
4-(2-ethylpiperidin-1-yl)-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide
CID 663442
4-(4-cyclohexylpiperazin-1-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide
CID 663978
N-Cycloheptyl-N'-(5-trifluoromethyl-[1,3,4]thiadiazol-2-yl)-succinamide
CID 1394610
4-(2-methylpiperidin-1-yl)-4-oxo-N-[(2Z)-5-(trifluoromethyl)-1,3,4-thiadiazol-2(3H)-ylidene]butanamide
CID 3776282
4-(4-methylpiperidin-1-yl)-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 1394550
4-(4-cyclopentylpiperazin-1-yl)-N-[(2Z)-5-(2-methylpropyl)-1,3,4-thiadiazol-2(3H)-ylidene]-4-oxobutanamide
CID 1397053
4-(4-cyclopentylpiperazin-1-yl)-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide
CID 1402613
4-(2-ethylpiperidin-1-yl)-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 3874935
N~1~,N~1~-diethyl-N~4~-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-1,4-dicarboxamide
CID 60182224
1-(2,2-dimethylpropanoyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 17224427

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopentylpiperazin-1-yl)-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of 4-(4-cyclopentylpiperazin-1-yl)-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide (CID 664191) is 4-(4-cyclopentylpiperazin-1-yl)-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for 4-(4-cyclopentylpiperazin-1-yl)-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for 4-(4-cyclopentylpiperazin-1-yl)-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide is O=C(CCC(=O)N1CCN(C2CCCC2)CC1)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of 4-(4-cyclopentylpiperazin-1-yl)-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is GBRGNPBOTMLIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N5O2S/c17-16(18,19)14-21-22-15(27-14)20-12(25)5-6-13(26)24-9-7-23(8-10-24)11-3-1-2-4-11/h11H,1-10H2,(H,20,22,25).
What are the key properties of 4-(4-cyclopentylpiperazin-1-yl)-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
4-(4-cyclopentylpiperazin-1-yl)-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 405.45 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopentylpiperazin-1-yl)-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 664191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).