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

C20H26FN5O2S — CID 1400156

IUPAC4-[4-(2-fluorophenyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide
SMILESCC(C)Cc1nnc(NC(=O)CCC(=O)N2CCN(c3ccccc3F)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)16-6-4-3-5-15(16)21/h3-6,14H,7-13H2,1-2H3,(H,22,24,27)
InChIKeyKNYCRCOJGZPXGF-UHFFFAOYSA-N
MW419.53 g/mol
LogP2.94
Rot. Bonds7

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

4-[4-(2-fluorophenyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide (PubChem CID 1400156) has the molecular formula C20H26FN5O2S and a molecular weight of 419.53 g/mol. Its IUPAC name is 4-[4-(2-fluorophenyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide.

Molecular Properties

Compound Name4-[4-(2-fluorophenyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide
PubChem CID1400156
Molecular FormulaC20H26FN5O2S
Molecular Weight419.53 g/mol
Exact Mass419.18
IUPAC Name4-[4-(2-fluorophenyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide
SMILESCC(C)Cc1nnc(NC(=O)CCC(=O)N2CCN(c3ccccc3F)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)16-6-4-3-5-15(16)21/h3-6,14H,7-13H2,1-2H3,(H,22,24,27)
InChIKeyKNYCRCOJGZPXGF-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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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-fluorophenyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide?
The IUPAC name of 4-[4-(2-fluorophenyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide (CID 1400156) is 4-[4-(2-fluorophenyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide.
What is the SMILES notation for 4-[4-(2-fluorophenyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide?
The canonical SMILES for 4-[4-(2-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(c3ccccc3F)CC2)s1.
What is the InChIKey of 4-[4-(2-fluorophenyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide?
The InChIKey is KNYCRCOJGZPXGF-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)16-6-4-3-5-15(16)21/h3-6,14H,7-13H2,1-2H3,(H,22,24,27).
What are the key properties of 4-[4-(2-fluorophenyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide?
4-[4-(2-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-(2-fluorophenyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide is sourced from PubChem (CID 1400156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).