1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[2-methoxyethyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one

C26H32FN5O2S — CID 4006599

IUPAC1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[2-methoxyethyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one
SMILESCOCCN(CCC(=O)N1CCN(c2ccccc2F)CC1)c1nc(Cc2ccc(C)cc2)ns1
InChIInChI=1S/C26H32FN5O2S/c1-20-7-9-21(10-8-20)19-24-28-26(35-29-24)32(17-18-34-2)12-11-25(33)31-15-13-30(14-16-31)23-6-4-3-5-22(23)27/h3-10H,11-19H2,1-2H3
InChIKeyIKUZFMGYORDUAO-UHFFFAOYSA-N
MW497.64 g/mol
LogP3.77
Rot. Bonds10

About 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[2-methoxyethyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one

1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[2-methoxyethyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one (PubChem CID 4006599) has the molecular formula C26H32FN5O2S and a molecular weight of 497.64 g/mol. Its IUPAC name is 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[2-methoxyethyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one.

Molecular Properties

Compound Name1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[2-methoxyethyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one
PubChem CID4006599
Molecular FormulaC26H32FN5O2S
Molecular Weight497.64 g/mol
Exact Mass497.23
IUPAC Name1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[2-methoxyethyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one
SMILESCOCCN(CCC(=O)N1CCN(c2ccccc2F)CC1)c1nc(Cc2ccc(C)cc2)ns1
InChIInChI=1S/C26H32FN5O2S/c1-20-7-9-21(10-8-20)19-24-28-26(35-29-24)32(17-18-34-2)12-11-25(33)31-15-13-30(14-16-31)23-6-4-3-5-22(23)27/h3-10H,11-19H2,1-2H3
InChIKeyIKUZFMGYORDUAO-UHFFFAOYSA-N
XLogP3.77
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[2-methoxyethyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one?
The IUPAC name of 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[2-methoxyethyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one (CID 4006599) is 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[2-methoxyethyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one.
What is the SMILES notation for 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[2-methoxyethyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one?
The canonical SMILES for 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[2-methoxyethyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one is COCCN(CCC(=O)N1CCN(c2ccccc2F)CC1)c1nc(Cc2ccc(C)cc2)ns1.
What is the InChIKey of 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[2-methoxyethyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one?
The InChIKey is IKUZFMGYORDUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O2S/c1-20-7-9-21(10-8-20)19-24-28-26(35-29-24)32(17-18-34-2)12-11-25(33)31-15-13-30(14-16-31)23-6-4-3-5-22(23)27/h3-10H,11-19H2,1-2H3.
What are the key properties of 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[2-methoxyethyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one?
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[2-methoxyethyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one has a molecular weight of 497.64 g/mol, XLogP of 3.77, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[2-methoxyethyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one is sourced from PubChem (CID 4006599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).