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

C20H26FN5O2S — CID 1398330

IUPAC4-[4-(4-fluorophenyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide
SMILESCC(C)Cc1nnc(NC(=O)CCC(=O)N2CCN(c3ccc(F)cc3)CC2)s1
InChIInChI=1S/C20H26FN5O2S/c1-14(2)13-18-23-24-20(29-18)22-17(27)7-8-19(28)26-11-9-25(10-12-26)16-5-3-15(21)4-6-16/h3-6,14H,7-13H2,1-2H3,(H,22,24,27)
InChIKeyYQMUXOUUMWWTOK-UHFFFAOYSA-N
MW419.53 g/mol
LogP2.94
Rot. Bonds7

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

4-[4-(4-fluorophenyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide (PubChem CID 1398330) has the molecular formula C20H26FN5O2S and a molecular weight of 419.53 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide
PubChem CID1398330
Molecular FormulaC20H26FN5O2S
Molecular Weight419.53 g/mol
Exact Mass419.18
IUPAC Name4-[4-(4-fluorophenyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide
SMILESCC(C)Cc1nnc(NC(=O)CCC(=O)N2CCN(c3ccc(F)cc3)CC2)s1
InChIInChI=1S/C20H26FN5O2S/c1-14(2)13-18-23-24-20(29-18)22-17(27)7-8-19(28)26-11-9-25(10-12-26)16-5-3-15(21)4-6-16/h3-6,14H,7-13H2,1-2H3,(H,22,24,27)
InChIKeyYQMUXOUUMWWTOK-UHFFFAOYSA-N
XLogP2.94
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N'-(5-ethyl-1,3,4-thiadiazol-2-yl)-N-(4-methylphenyl)butanediamide
CID 944946
Succinamide, N-(5-isopropyl-1,3,4-thiadiazol-2-yl)-N'-phenyl-
CID 1390721
N-(4-ethylphenyl)-N'-[(2Z)-5-(propan-2-yl)-1,3,4-thiadiazol-2(3H)-ylidene]butanediamide
CID 941605
N1-(5-isobutyl-1,3,4-thiadiazol-2-yl)-N4-phenylsuccinamide
CID 944343
2-[4-(2-fluorophenyl)piperazin-1-yl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 1477404
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 650320
2-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-N-(5-phenyl-[1,3,4]thiadiazol-2-yl)-acetamide
CID 653858
4-(4-benzylpiperazin-1-yl)-4-oxo-N-[(2Z)-5-(propan-2-yl)-1,3,4-thiadiazol-2(3H)-ylidene]butanamide
CID 663598
N-(5-{[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)butanamide
CID 980311
2-(4-fluoroanilino)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 1361150
4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxo-N-[(2Z)-5-(propan-2-yl)-1,3,4-thiadiazol-2(3H)-ylidene]butanamide
CID 1384207
N-[(2Z)-5-ethyl-1,3,4-thiadiazol-2(3H)-ylidene]-4-[4-(4-fluorobenzyl)piperazin-1-yl]-4-oxobutanamide
CID 1389055

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide?
The IUPAC name of 4-[4-(4-fluorophenyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide (CID 1398330) is 4-[4-(4-fluorophenyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide.
What is the SMILES notation for 4-[4-(4-fluorophenyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide?
The canonical SMILES for 4-[4-(4-fluorophenyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide is CC(C)Cc1nnc(NC(=O)CCC(=O)N2CCN(c3ccc(F)cc3)CC2)s1.
What is the InChIKey of 4-[4-(4-fluorophenyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide?
The InChIKey is YQMUXOUUMWWTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5O2S/c1-14(2)13-18-23-24-20(29-18)22-17(27)7-8-19(28)26-11-9-25(10-12-26)16-5-3-15(21)4-6-16/h3-6,14H,7-13H2,1-2H3,(H,22,24,27).
What are the key properties of 4-[4-(4-fluorophenyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide?
4-[4-(4-fluorophenyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide has a molecular weight of 419.53 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide is sourced from PubChem (CID 1398330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).