1-(4-phenylpiperazin-1-yl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propan-1-one

C20H21N3O2S — CID 4087177

IUPAC1-(4-phenylpiperazin-1-yl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propan-1-one
SMILESO=C(CCn1c(=S)oc2ccccc21)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H21N3O2S/c24-19(10-11-23-17-8-4-5-9-18(17)25-20(23)26)22-14-12-21(13-15-22)16-6-2-1-3-7-16/h1-9H,10-15H2
InChIKeyIYGDKRUFUZCMAQ-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.70
Rot. Bonds4

About 1-(4-phenylpiperazin-1-yl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propan-1-one

1-(4-phenylpiperazin-1-yl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propan-1-one (PubChem CID 4087177) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 1-(4-phenylpiperazin-1-yl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-phenylpiperazin-1-yl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propan-1-one
PubChem CID4087177
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name1-(4-phenylpiperazin-1-yl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propan-1-one
SMILESO=C(CCn1c(=S)oc2ccccc21)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H21N3O2S/c24-19(10-11-23-17-8-4-5-9-18(17)25-20(23)26)22-14-12-21(13-15-22)16-6-2-1-3-7-16/h1-9H,10-15H2
InChIKeyIYGDKRUFUZCMAQ-UHFFFAOYSA-N
XLogP3.70
TPSA41.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylpiperazin-1-yl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propan-1-one?
The IUPAC name of 1-(4-phenylpiperazin-1-yl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propan-1-one (CID 4087177) is 1-(4-phenylpiperazin-1-yl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propan-1-one.
What is the SMILES notation for 1-(4-phenylpiperazin-1-yl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propan-1-one?
The canonical SMILES for 1-(4-phenylpiperazin-1-yl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propan-1-one is O=C(CCn1c(=S)oc2ccccc21)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-(4-phenylpiperazin-1-yl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propan-1-one?
The InChIKey is IYGDKRUFUZCMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c24-19(10-11-23-17-8-4-5-9-18(17)25-20(23)26)22-14-12-21(13-15-22)16-6-2-1-3-7-16/h1-9H,10-15H2.
What are the key properties of 1-(4-phenylpiperazin-1-yl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propan-1-one?
1-(4-phenylpiperazin-1-yl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propan-1-one has a molecular weight of 367.47 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylpiperazin-1-yl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propan-1-one is sourced from PubChem (CID 4087177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).