1-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-(4-methylpiperazin-1-yl)heptan-1-one

C19H26FN3O2S — CID 159791127

IUPAC1-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-(4-methylpiperazin-1-yl)heptan-1-one
SMILESCN1CCN(CCCCCCC(=O)c2cc(-c3ccc(F)s3)on2)CC1
InChIInChI=1S/C19H26FN3O2S/c1-22-10-12-23(13-11-22)9-5-3-2-4-6-16(24)15-14-17(25-21-15)18-7-8-19(20)26-18/h7-8,14H,2-6,9-13H2,1H3
InChIKeyNIONTSOPKNVLRT-UHFFFAOYSA-N
MW379.50 g/mol
LogP3.92
Rot. Bonds9

About 1-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-(4-methylpiperazin-1-yl)heptan-1-one

1-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-(4-methylpiperazin-1-yl)heptan-1-one (PubChem CID 159791127) has the molecular formula C19H26FN3O2S and a molecular weight of 379.50 g/mol. Its IUPAC name is 1-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-(4-methylpiperazin-1-yl)heptan-1-one.

Molecular Properties

Compound Name1-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-(4-methylpiperazin-1-yl)heptan-1-one
PubChem CID159791127
Molecular FormulaC19H26FN3O2S
Molecular Weight379.50 g/mol
Exact Mass379.17
IUPAC Name1-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-(4-methylpiperazin-1-yl)heptan-1-one
SMILESCN1CCN(CCCCCCC(=O)c2cc(-c3ccc(F)s3)on2)CC1
InChIInChI=1S/C19H26FN3O2S/c1-22-10-12-23(13-11-22)9-5-3-2-4-6-16(24)15-14-17(25-21-15)18-7-8-19(20)26-18/h7-8,14H,2-6,9-13H2,1H3
InChIKeyNIONTSOPKNVLRT-UHFFFAOYSA-N
XLogP3.92
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-(4-methylpiperazin-1-yl)heptan-1-one?
The IUPAC name of 1-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-(4-methylpiperazin-1-yl)heptan-1-one (CID 159791127) is 1-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-(4-methylpiperazin-1-yl)heptan-1-one.
What is the SMILES notation for 1-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-(4-methylpiperazin-1-yl)heptan-1-one?
The canonical SMILES for 1-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-(4-methylpiperazin-1-yl)heptan-1-one is CN1CCN(CCCCCCC(=O)c2cc(-c3ccc(F)s3)on2)CC1.
What is the InChIKey of 1-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-(4-methylpiperazin-1-yl)heptan-1-one?
The InChIKey is NIONTSOPKNVLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3O2S/c1-22-10-12-23(13-11-22)9-5-3-2-4-6-16(24)15-14-17(25-21-15)18-7-8-19(20)26-18/h7-8,14H,2-6,9-13H2,1H3.
What are the key properties of 1-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-(4-methylpiperazin-1-yl)heptan-1-one?
1-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-(4-methylpiperazin-1-yl)heptan-1-one has a molecular weight of 379.50 g/mol, XLogP of 3.92, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]-7-(4-methylpiperazin-1-yl)heptan-1-one is sourced from PubChem (CID 159791127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).