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

C19H24ClN5O2S — CID 1384207

IUPAC4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCC(C)c1nnc(NC(=O)CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)s1
InChIInChI=1S/C19H24ClN5O2S/c1-13(2)18-22-23-19(28-18)21-16(26)6-7-17(27)25-10-8-24(9-11-25)15-5-3-4-14(20)12-15/h3-5,12-13H,6-11H2,1-2H3,(H,21,23,26)
InChIKeyKJYLYTJTAKYMGT-UHFFFAOYSA-N
MW421.95 g/mol
LogP3.38
Rot. Bonds6

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

4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 1384207) has the molecular formula C19H24ClN5O2S and a molecular weight of 421.95 g/mol. Its IUPAC name is 4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
PubChem CID1384207
Molecular FormulaC19H24ClN5O2S
Molecular Weight421.95 g/mol
Exact Mass421.13
IUPAC Name4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCC(C)c1nnc(NC(=O)CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)s1
InChIInChI=1S/C19H24ClN5O2S/c1-13(2)18-22-23-19(28-18)21-16(26)6-7-17(27)25-10-8-24(9-11-25)15-5-3-4-14(20)12-15/h3-5,12-13H,6-11H2,1-2H3,(H,21,23,26)
InChIKeyKJYLYTJTAKYMGT-UHFFFAOYSA-N
XLogP3.38
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.95
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Succinamide, N-(5-isopropyl-1,3,4-thiadiazol-2-yl)-N'-phenyl-
CID 1390721
Pyrrolidine-1,2-dicarboxylic acid 1-[(4-chloro-phenyl)-amide] 2-[(5-ethyl-[1,3,4]thiadiazol-2-yl)-amide]
CID 24792435
N1-(5-isobutyl-1,3,4-thiadiazol-2-yl)-N4-phenylsuccinamide
CID 944343
N-(4-chlorophenyl)-N'-[(2E)-5-ethyl-1,3,4-thiadiazol-2(3H)-ylidene]butanediamide
CID 1400163
4-[4-(4-chlorobenzyl)piperazin-1-yl]-N-[(2Z)-5-(2-methylpropyl)-1,3,4-thiadiazol-2(3H)-ylidene]-4-oxobutanamide
CID 4036170
Succinamide, N-(p-chlorophenyl)-N'-(5-isopropyl-1,3,4-thiadiazol-2-yl)-
CID 1401153
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide
CID 664649
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide
CID 1398515
4-(4-(2,5-dimethylphenyl)piperazin-1-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide
CID 1423527
4-[4-(4-chlorobenzyl)piperazin-1-yl]-4-oxo-N-[(2Z)-5-propyl-1,3,4-thiadiazol-2(3H)-ylidene]butanamide
CID 4236012
1-(3-Chlorophenyl)-3-{5-[2-oxo-2-(pyrrolidin-1-YL)ethyl]-1,3,4-thiadiazol-2-YL}urea
CID 50825578
4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxo-N-[(2Z)-5-(propan-2-yl)-1,3,4-thiadiazol-2(3H)-ylidene]butanamide
CID 1399251

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of 4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide (CID 1384207) is 4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide.
What is the SMILES notation for 4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for 4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide is CC(C)c1nnc(NC(=O)CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)s1.
What is the InChIKey of 4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is KJYLYTJTAKYMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5O2S/c1-13(2)18-22-23-19(28-18)21-16(26)6-7-17(27)25-10-8-24(9-11-25)15-5-3-4-14(20)12-15/h3-5,12-13H,6-11H2,1-2H3,(H,21,23,26).
What are the key properties of 4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide?
4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 421.95 g/mol, XLogP of 3.38, 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]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 1384207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).