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

C26H28F3N5O3S — CID 5115297

IUPAC4-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESO=C(CCC(=O)N1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C26H28F3N5O3S/c27-26(28,29)24-31-32-25(38-24)30-21(35)11-12-22(36)34-15-13-33(14-16-34)17-18-37-23(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,23H,11-18H2,(H,30,32,35)
InChIKeyXTWMBZMJCGSYPU-UHFFFAOYSA-N
MW547.60 g/mol
LogP4.23
Rot. Bonds10

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

4-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 5115297) has the molecular formula C26H28F3N5O3S and a molecular weight of 547.60 g/mol. Its IUPAC name is 4-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound Name4-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID5115297
Molecular FormulaC26H28F3N5O3S
Molecular Weight547.60 g/mol
Exact Mass547.19
IUPAC Name4-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESO=C(CCC(=O)N1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C26H28F3N5O3S/c27-26(28,29)24-31-32-25(38-24)30-21(35)11-12-22(36)34-15-13-33(14-16-34)17-18-37-23(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,23H,11-18H2,(H,30,32,35)
InChIKeyXTWMBZMJCGSYPU-UHFFFAOYSA-N
XLogP4.23
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.60
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of 4-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide (CID 5115297) is 4-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for 4-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for 4-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide is O=C(CCC(=O)N1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of 4-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is XTWMBZMJCGSYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O3S/c27-26(28,29)24-31-32-25(38-24)30-21(35)11-12-22(36)34-15-13-33(14-16-34)17-18-37-23(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,23H,11-18H2,(H,30,32,35).
What are the key properties of 4-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
4-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 547.60 g/mol, XLogP of 4.23, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 5115297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).