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

C20H26FN5O2S — CID 1394517

IUPAC4-[4-[(4-fluorophenyl)methyl]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(Cc3ccc(F)cc3)CC2)s1
InChIInChI=1S/C20H26FN5O2S/c1-14(2)19-23-24-20(29-19)22-17(27)7-8-18(28)26-11-9-25(10-12-26)13-15-3-5-16(21)6-4-15/h3-6,14H,7-13H2,1-2H3,(H,22,24,27)
InChIKeyPYDMGYRZZQLABI-UHFFFAOYSA-N
MW419.53 g/mol
LogP2.86
Rot. Bonds7

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

4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 1394517) has the molecular formula C20H26FN5O2S and a molecular weight of 419.53 g/mol. Its IUPAC name is 4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
PubChem CID1394517
Molecular FormulaC20H26FN5O2S
Molecular Weight419.53 g/mol
Exact Mass419.18
IUPAC Name4-[4-[(4-fluorophenyl)methyl]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(Cc3ccc(F)cc3)CC2)s1
InChIInChI=1S/C20H26FN5O2S/c1-14(2)19-23-24-20(29-19)22-17(27)7-8-18(28)26-11-9-25(10-12-26)13-15-3-5-16(21)6-4-15/h3-6,14H,7-13H2,1-2H3,(H,22,24,27)
InChIKeyPYDMGYRZZQLABI-UHFFFAOYSA-N
XLogP2.86
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 ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-benzyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 4883514
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 6468720
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 6471275
1-[2-(4-fluorophenyl)ethyl]-5-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 6497453
1-benzyl-N-(5-butyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 24818097
N-[5-[2-(benzylamino)-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
CID 946556
N-(2-chlorobenzyl)-N'-[(2Z)-5-(2-methylpropyl)-1,3,4-thiadiazol-2(3H)-ylidene]butanediamide
CID 1398193
N-Benzyl-N'-(5-cyclohexyl-[1,3,4]thiadiazol-2-yl)-succinamide
CID 1399783
4-[4-(4-chlorobenzyl)piperazin-1-yl]-N-[(2Z)-5-(2-methylpropyl)-1,3,4-thiadiazol-2(3H)-ylidene]-4-oxobutanamide
CID 4036170
1-[5-(4-Methylphenyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 46907692
4-(4-benzylpiperazin-1-yl)-4-oxo-N-[(2Z)-5-(propan-2-yl)-1,3,4-thiadiazol-2(3H)-ylidene]butanamide
CID 663598
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide
CID 664649

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of 4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide (CID 1394517) is 4-[4-[(4-fluorophenyl)methyl]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-[(4-fluorophenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for 4-[4-[(4-fluorophenyl)methyl]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(Cc3ccc(F)cc3)CC2)s1.
What is the InChIKey of 4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is PYDMGYRZZQLABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5O2S/c1-14(2)19-23-24-20(29-19)22-17(27)7-8-18(28)26-11-9-25(10-12-26)13-15-3-5-16(21)6-4-15/h3-6,14H,7-13H2,1-2H3,(H,22,24,27).
What are the key properties of 4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide?
4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 419.53 g/mol, XLogP of 2.86, 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)methyl]piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 1394517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).