methyl 4-[[2-[[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate

C22H22FN5O3S2 — CID 30863040

IUPACmethyl 4-[[2-[[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nnc(N3CCN(c4ccc(F)cc4)CC3)s2)cc1
InChIInChI=1S/C22H22FN5O3S2/c1-31-20(30)15-2-6-17(7-3-15)24-19(29)14-32-22-26-25-21(33-22)28-12-10-27(11-13-28)18-8-4-16(23)5-9-18/h2-9H,10-14H2,1H3,(H,24,29)
InChIKeyBKJNDYZPPVQAOF-UHFFFAOYSA-N
MW487.58 g/mol
LogP3.52
Rot. Bonds7

About methyl 4-[[2-[[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate

methyl 4-[[2-[[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 30863040) has the molecular formula C22H22FN5O3S2 and a molecular weight of 487.58 g/mol. Its IUPAC name is methyl 4-[[2-[[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID30863040
Molecular FormulaC22H22FN5O3S2
Molecular Weight487.58 g/mol
Exact Mass487.11
IUPAC Namemethyl 4-[[2-[[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nnc(N3CCN(c4ccc(F)cc4)CC3)s2)cc1
InChIInChI=1S/C22H22FN5O3S2/c1-31-20(30)15-2-6-17(7-3-15)24-19(29)14-32-22-26-25-21(33-22)28-12-10-27(11-13-28)18-8-4-16(23)5-9-18/h2-9H,10-14H2,1H3,(H,24,29)
InChIKeyBKJNDYZPPVQAOF-UHFFFAOYSA-N
XLogP3.52
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (CID 30863040) is methyl 4-[[2-[[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSc2nnc(N3CCN(c4ccc(F)cc4)CC3)s2)cc1.
What is the InChIKey of methyl 4-[[2-[[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is BKJNDYZPPVQAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O3S2/c1-31-20(30)15-2-6-17(7-3-15)24-19(29)14-32-22-26-25-21(33-22)28-12-10-27(11-13-28)18-8-4-16(23)5-9-18/h2-9H,10-14H2,1H3,(H,24,29).
What are the key properties of methyl 4-[[2-[[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
methyl 4-[[2-[[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 487.58 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 30863040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).