2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]acetamide

C22H25FN4O2S — CID 86901787

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]acetamide
SMILESO=C(CSc1nc2ccccc2o1)NCCCN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C22H25FN4O2S/c23-17-6-1-3-8-19(17)27-14-12-26(13-15-27)11-5-10-24-21(28)16-30-22-25-18-7-2-4-9-20(18)29-22/h1-4,6-9H,5,10-16H2,(H,24,28)
InChIKeyXHLGMXCLALUFME-UHFFFAOYSA-N
MW428.53 g/mol
LogP3.39
Rot. Bonds8

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]acetamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]acetamide (PubChem CID 86901787) has the molecular formula C22H25FN4O2S and a molecular weight of 428.53 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]acetamide
PubChem CID86901787
Molecular FormulaC22H25FN4O2S
Molecular Weight428.53 g/mol
Exact Mass428.17
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]acetamide
SMILESO=C(CSc1nc2ccccc2o1)NCCCN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C22H25FN4O2S/c23-17-6-1-3-8-19(17)27-14-12-26(13-15-27)11-5-10-24-21(28)16-30-22-25-18-7-2-4-9-20(18)29-22/h1-4,6-9H,5,10-16H2,(H,24,28)
InChIKeyXHLGMXCLALUFME-UHFFFAOYSA-N
XLogP3.39
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-hydroxypropyl)acetamide
CID 5128603
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-hydroxypentyl)acetamide
CID 107319253
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-hydroxypentyl)acetamide
CID 107300487
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 24644607
[5-(1,3-benzoxazol-2-ylsulfanylmethyl)furan-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 1200847
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(3-fluorophenyl)ethyl]acetamide
CID 26463191
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 2586084
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-(4-methyl-2,3-dioxoquinoxalin-1-yl)acetamide
CID 46357022
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-(3-methylphenyl)acetamide
CID 42224298
N'-tert-butyl-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]oxamide
CID 42390044
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-N'-propan-2-yloxamide
CID 42390042
2-(4-fluorophenyl)sulfanyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide
CID 39540021

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]acetamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]acetamide (CID 86901787) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]acetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]acetamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]acetamide is O=C(CSc1nc2ccccc2o1)NCCCN1CCN(c2ccccc2F)CC1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]acetamide?
The InChIKey is XHLGMXCLALUFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2S/c23-17-6-1-3-8-19(17)27-14-12-26(13-15-27)11-5-10-24-21(28)16-30-22-25-18-7-2-4-9-20(18)29-22/h1-4,6-9H,5,10-16H2,(H,24,28).
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]acetamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]acetamide has a molecular weight of 428.53 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]acetamide is sourced from PubChem (CID 86901787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).