4-[4-(3-chlorophenyl)piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide

C18H22ClN5O2S — CID 1400831

IUPAC4-[4-(3-chlorophenyl)piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide
SMILESCCc1nnc(NC(=O)CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)s1
InChIInChI=1S/C18H22ClN5O2S/c1-2-16-21-22-18(27-16)20-15(25)6-7-17(26)24-10-8-23(9-11-24)14-5-3-4-13(19)12-14/h3-5,12H,2,6-11H2,1H3,(H,20,22,25)
InChIKeyJVJSRUVMNDVFRG-UHFFFAOYSA-N
MW407.93 g/mol
LogP2.82
Rot. Bonds6

About 4-[4-(3-chlorophenyl)piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide

4-[4-(3-chlorophenyl)piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide (PubChem CID 1400831) has the molecular formula C18H22ClN5O2S and a molecular weight of 407.93 g/mol. Its IUPAC name is 4-[4-(3-chlorophenyl)piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide.

Molecular Properties

Compound Name4-[4-(3-chlorophenyl)piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide
PubChem CID1400831
Molecular FormulaC18H22ClN5O2S
Molecular Weight407.93 g/mol
Exact Mass407.12
IUPAC Name4-[4-(3-chlorophenyl)piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide
SMILESCCc1nnc(NC(=O)CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)s1
InChIInChI=1S/C18H22ClN5O2S/c1-2-16-21-22-18(27-16)20-15(25)6-7-17(26)24-10-8-23(9-11-24)14-5-3-4-13(19)12-14/h3-5,12H,2,6-11H2,1H3,(H,20,22,25)
InChIKeyJVJSRUVMNDVFRG-UHFFFAOYSA-N
XLogP2.82
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.93
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanamide
CID 3889750
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanamide
CID 1402444
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butanamide
CID 1396983
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(3-methylphenyl)piperazine-1-carboxamide
CID 154738743
4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 2028338
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide
CID 35271464
4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 851796
N-(4-chlorophenyl)-N'-(5-ethyl-1,3,4-thiadiazol-2-yl)butanediamide
CID 1400163
4-[4-(3-chlorophenyl)piperazin-1-yl]-N-(4-nitrophenyl)-4-oxobutanamide
CID 3499855
[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]urea
CID 9208338
1-(4-acetylpiperazin-1-yl)-3-[4-(3-chlorophenyl)piperazin-1-yl]propane-1,3-dione
CID 108944892
4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxo-N-(pyridin-3-ylmethyl)butanamide
CID 71704556

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chlorophenyl)piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide?
The IUPAC name of 4-[4-(3-chlorophenyl)piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide (CID 1400831) is 4-[4-(3-chlorophenyl)piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide.
What is the SMILES notation for 4-[4-(3-chlorophenyl)piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide?
The canonical SMILES for 4-[4-(3-chlorophenyl)piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide is CCc1nnc(NC(=O)CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)s1.
What is the InChIKey of 4-[4-(3-chlorophenyl)piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide?
The InChIKey is JVJSRUVMNDVFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O2S/c1-2-16-21-22-18(27-16)20-15(25)6-7-17(26)24-10-8-23(9-11-24)14-5-3-4-13(19)12-14/h3-5,12H,2,6-11H2,1H3,(H,20,22,25).
What are the key properties of 4-[4-(3-chlorophenyl)piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide?
4-[4-(3-chlorophenyl)piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide has a molecular weight of 407.93 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chlorophenyl)piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide is sourced from PubChem (CID 1400831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).