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

C28H35N5O3S — CID 3778215

IUPAC4-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCCc1nnc(NC(=O)CCC(=O)N2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)s1
InChIInChI=1S/C28H35N5O3S/c1-2-9-25-30-31-28(37-25)29-24(34)14-15-26(35)33-18-16-32(17-19-33)20-21-36-27(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-8,10-13,27H,2,9,14-21H2,1H3,(H,29,31,34)
InChIKeyHPQZDTUGVMNBRV-UHFFFAOYSA-N
MW521.69 g/mol
LogP4.16
Rot. Bonds12

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

4-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 3778215) has the molecular formula C28H35N5O3S and a molecular weight of 521.69 g/mol. Its IUPAC name is 4-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide
PubChem CID3778215
Molecular FormulaC28H35N5O3S
Molecular Weight521.69 g/mol
Exact Mass521.25
IUPAC Name4-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCCc1nnc(NC(=O)CCC(=O)N2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)s1
InChIInChI=1S/C28H35N5O3S/c1-2-9-25-30-31-28(37-25)29-24(34)14-15-26(35)33-18-16-32(17-19-33)20-21-36-27(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-8,10-13,27H,2,9,14-21H2,1H3,(H,29,31,34)
InChIKeyHPQZDTUGVMNBRV-UHFFFAOYSA-N
XLogP4.16
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.69
LogP ≤ 54.16
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-propyl-1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of 4-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide (CID 3778215) is 4-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide.
What is the SMILES notation for 4-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for 4-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide is CCCc1nnc(NC(=O)CCC(=O)N2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)s1.
What is the InChIKey of 4-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is HPQZDTUGVMNBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3S/c1-2-9-25-30-31-28(37-25)29-24(34)14-15-26(35)33-18-16-32(17-19-33)20-21-36-27(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-8,10-13,27H,2,9,14-21H2,1H3,(H,29,31,34).
What are the key properties of 4-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide?
4-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 521.69 g/mol, XLogP of 4.16, 12 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-propyl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 3778215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).