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

C17H20FN5O4S2 — CID 45495492

IUPAC4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide
SMILESCc1nnc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)s1
InChIInChI=1S/C17H20FN5O4S2/c1-12-20-21-17(28-12)19-15(24)6-7-16(25)22-8-10-23(11-9-22)29(26,27)14-4-2-13(18)3-5-14/h2-5H,6-11H2,1H3,(H,19,21,24)
InChIKeyCLVLBDPVXGNQFJ-UHFFFAOYSA-N
MW441.51 g/mol
LogP1.24
Rot. Bonds6

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

4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide (PubChem CID 45495492) has the molecular formula C17H20FN5O4S2 and a molecular weight of 441.51 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide
PubChem CID45495492
Molecular FormulaC17H20FN5O4S2
Molecular Weight441.51 g/mol
Exact Mass441.09
IUPAC Name4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide
SMILESCc1nnc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)s1
InChIInChI=1S/C17H20FN5O4S2/c1-12-20-21-17(28-12)19-15(24)6-7-16(25)22-8-10-23(11-9-22)29(26,27)14-4-2-13(18)3-5-14/h2-5H,6-11H2,1H3,(H,19,21,24)
InChIKeyCLVLBDPVXGNQFJ-UHFFFAOYSA-N
XLogP1.24
TPSA112.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-chlorophenyl)-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
CID 51048648
2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 110368132
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-morpholin-4-ylbutane-1,4-dione
CID 18208683
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanamide
CID 1402444
2-(4-fluorophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 808377
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110422553
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 9326847
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
CID 110797246
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 7718644
N-[5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]propanamide
CID 100769985
N-(2-aminoethyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide;hydrochloride
CID 119383883
N-(2-methoxy-5-methylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
CID 4965003

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide?
The IUPAC name of 4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide (CID 45495492) is 4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide.
What is the SMILES notation for 4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide?
The canonical SMILES for 4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide is Cc1nnc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)s1.
What is the InChIKey of 4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide?
The InChIKey is CLVLBDPVXGNQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O4S2/c1-12-20-21-17(28-12)19-15(24)6-7-16(25)22-8-10-23(11-9-22)29(26,27)14-4-2-13(18)3-5-14/h2-5H,6-11H2,1H3,(H,19,21,24).
What are the key properties of 4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide?
4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide has a molecular weight of 441.51 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide is sourced from PubChem (CID 45495492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).