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

C28H27F2N5OS — CID 3692830

IUPAC2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
SMILESO=C(CN(Cc1ccccc1)c1nc(Cc2ccc(F)cc2)ns1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C28H27F2N5OS/c29-23-12-10-21(11-13-23)18-26-31-28(37-32-26)35(19-22-6-2-1-3-7-22)20-27(36)34-16-14-33(15-17-34)25-9-5-4-8-24(25)30/h1-13H,14-20H2
InChIKeyHKOFKSIHEMEMRR-UHFFFAOYSA-N
MW519.62 g/mol
LogP4.76
Rot. Bonds8

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

2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 3692830) has the molecular formula C28H27F2N5OS and a molecular weight of 519.62 g/mol. Its IUPAC name is 2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
PubChem CID3692830
Molecular FormulaC28H27F2N5OS
Molecular Weight519.62 g/mol
Exact Mass519.19
IUPAC Name2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
SMILESO=C(CN(Cc1ccccc1)c1nc(Cc2ccc(F)cc2)ns1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C28H27F2N5OS/c29-23-12-10-21(11-13-23)18-26-31-28(37-32-26)35(19-22-6-2-1-3-7-22)20-27(36)34-16-14-33(15-17-34)25-9-5-4-8-24(25)30/h1-13H,14-20H2
InChIKeyHKOFKSIHEMEMRR-UHFFFAOYSA-N
XLogP4.76
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.62
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone (CID 3692830) is 2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-fluorophenyl)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-(2-fluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone is O=C(CN(Cc1ccccc1)c1nc(Cc2ccc(F)cc2)ns1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is HKOFKSIHEMEMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N5OS/c29-23-12-10-21(11-13-23)18-26-31-28(37-32-26)35(19-22-6-2-1-3-7-22)20-27(36)34-16-14-33(15-17-34)25-9-5-4-8-24(25)30/h1-13H,14-20H2.
What are the key properties of 2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 519.62 g/mol, XLogP of 4.76, 8 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-(2-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 3692830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).