4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-2-pyridin-3-ylquinazoline

C25H23N5O2S — CID 6224211

IUPAC4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-2-pyridin-3-ylquinazoline
SMILESO=S(=O)(/C=C/c1ccccc1)N1CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1
InChIInChI=1S/C25H23N5O2S/c31-33(32,18-12-20-7-2-1-3-8-20)30-16-14-29(15-17-30)25-22-10-4-5-11-23(22)27-24(28-25)21-9-6-13-26-19-21/h1-13,18-19H,14-17H2/b18-12+
InChIKeyHZHNOQGGZSOVNB-LDADJPATSA-N
MW457.56 g/mol
LogP3.81
Rot. Bonds5

About 4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-2-pyridin-3-ylquinazoline

4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-2-pyridin-3-ylquinazoline (PubChem CID 6224211) has the molecular formula C25H23N5O2S and a molecular weight of 457.56 g/mol. Its IUPAC name is 4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-2-pyridin-3-ylquinazoline.

Molecular Properties

Compound Name4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-2-pyridin-3-ylquinazoline
PubChem CID6224211
Molecular FormulaC25H23N5O2S
Molecular Weight457.56 g/mol
Exact Mass457.16
IUPAC Name4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-2-pyridin-3-ylquinazoline
SMILESO=S(=O)(/C=C/c1ccccc1)N1CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1
InChIInChI=1S/C25H23N5O2S/c31-33(32,18-12-20-7-2-1-3-8-20)30-16-14-29(15-17-30)25-22-10-4-5-11-23(22)27-24(28-25)21-9-6-13-26-19-21/h1-13,18-19H,14-17H2/b18-12+
InChIKeyHZHNOQGGZSOVNB-LDADJPATSA-N
XLogP3.81
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-2-pyridin-3-ylquinazoline?
The IUPAC name of 4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-2-pyridin-3-ylquinazoline (CID 6224211) is 4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-2-pyridin-3-ylquinazoline.
What is the SMILES notation for 4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-2-pyridin-3-ylquinazoline?
The canonical SMILES for 4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-2-pyridin-3-ylquinazoline is O=S(=O)(/C=C/c1ccccc1)N1CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1.
What is the InChIKey of 4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-2-pyridin-3-ylquinazoline?
The InChIKey is HZHNOQGGZSOVNB-LDADJPATSA-N. The full InChI is InChI=1S/C25H23N5O2S/c31-33(32,18-12-20-7-2-1-3-8-20)30-16-14-29(15-17-30)25-22-10-4-5-11-23(22)27-24(28-25)21-9-6-13-26-19-21/h1-13,18-19H,14-17H2/b18-12+.
What are the key properties of 4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-2-pyridin-3-ylquinazoline?
4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-2-pyridin-3-ylquinazoline has a molecular weight of 457.56 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-2-pyridin-3-ylquinazoline is sourced from PubChem (CID 6224211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).