2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone

C31H32FN5OS — CID 3692831

IUPAC2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
SMILESO=C(CN(Cc1ccccc1)c1nc(Cc2ccc(F)cc2)ns1)N1CCN(CC=Cc2ccccc2)CC1
InChIInChI=1S/C31H32FN5OS/c32-28-15-13-26(14-16-28)22-29-33-31(39-34-29)37(23-27-10-5-2-6-11-27)24-30(38)36-20-18-35(19-21-36)17-7-12-25-8-3-1-4-9-25/h1-16H,17-24H2
InChIKeyPQVCCDXTUHUTBF-UHFFFAOYSA-N
MW541.70 g/mol
LogP5.13
Rot. Bonds10

About 2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone

2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone (PubChem CID 3692831) has the molecular formula C31H32FN5OS and a molecular weight of 541.70 g/mol. Its IUPAC name is 2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
PubChem CID3692831
Molecular FormulaC31H32FN5OS
Molecular Weight541.70 g/mol
Exact Mass541.23
IUPAC Name2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
SMILESO=C(CN(Cc1ccccc1)c1nc(Cc2ccc(F)cc2)ns1)N1CCN(CC=Cc2ccccc2)CC1
InChIInChI=1S/C31H32FN5OS/c32-28-15-13-26(14-16-28)22-29-33-31(39-34-29)37(23-27-10-5-2-6-11-27)24-30(38)36-20-18-35(19-21-36)17-7-12-25-8-3-1-4-9-25/h1-16H,17-24H2
InChIKeyPQVCCDXTUHUTBF-UHFFFAOYSA-N
XLogP5.13
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.70
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-acetylpiperazin-1-yl)-2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethanone
CID 3405021
2-[benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-benzylpiperazin-1-yl)ethanone
CID 5035202
2-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 3287806
2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-cyclopropylacetamide
CID 3511980
2-[4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]phenyl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
CID 42776860
1-(4-benzylpiperazin-1-yl)-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]propan-1-one
CID 3288319
1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenylethanone
CID 3456816
2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(3,3-diphenylpropyl)acetamide
CID 3892734
2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 3292204
[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 4300555
3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 4651685
2-phenyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 2839064

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone (CID 3692831) is 2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone is O=C(CN(Cc1ccccc1)c1nc(Cc2ccc(F)cc2)ns1)N1CCN(CC=Cc2ccccc2)CC1.
What is the InChIKey of 2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone?
The InChIKey is PQVCCDXTUHUTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN5OS/c32-28-15-13-26(14-16-28)22-29-33-31(39-34-29)37(23-27-10-5-2-6-11-27)24-30(38)36-20-18-35(19-21-36)17-7-12-25-8-3-1-4-9-25/h1-16H,17-24H2.
What are the key properties of 2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone?
2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone has a molecular weight of 541.70 g/mol, XLogP of 5.13, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 3692831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).