4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-pyridin-3-ylquinazoline

C25H23N5O4S — CID 2460930

IUPAC4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-pyridin-3-ylquinazoline
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1
InChIInChI=1S/C25H23N5O4S/c31-35(32,19-7-8-22-23(16-19)34-15-14-33-22)30-12-10-29(11-13-30)25-20-5-1-2-6-21(20)27-24(28-25)18-4-3-9-26-17-18/h1-9,16-17H,10-15H2
InChIKeyHXGUZRYTCIJSCT-UHFFFAOYSA-N
MW489.56 g/mol
LogP2.97
Rot. Bonds4

About 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-pyridin-3-ylquinazoline

4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-pyridin-3-ylquinazoline (PubChem CID 2460930) has the molecular formula C25H23N5O4S and a molecular weight of 489.56 g/mol. Its IUPAC name is 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-pyridin-3-ylquinazoline.

Molecular Properties

Compound Name4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-pyridin-3-ylquinazoline
PubChem CID2460930
Molecular FormulaC25H23N5O4S
Molecular Weight489.56 g/mol
Exact Mass489.15
IUPAC Name4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-pyridin-3-ylquinazoline
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1
InChIInChI=1S/C25H23N5O4S/c31-35(32,19-7-8-22-23(16-19)34-15-14-33-22)30-12-10-29(11-13-30)25-20-5-1-2-6-21(20)27-24(28-25)18-4-3-9-26-17-18/h1-9,16-17H,10-15H2
InChIKeyHXGUZRYTCIJSCT-UHFFFAOYSA-N
XLogP2.97
TPSA97.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.56
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-pyridin-3-ylquinazoline?
The IUPAC name of 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-pyridin-3-ylquinazoline (CID 2460930) is 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-pyridin-3-ylquinazoline.
What is the SMILES notation for 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-pyridin-3-ylquinazoline?
The canonical SMILES for 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-pyridin-3-ylquinazoline is O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1.
What is the InChIKey of 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-pyridin-3-ylquinazoline?
The InChIKey is HXGUZRYTCIJSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O4S/c31-35(32,19-7-8-22-23(16-19)34-15-14-33-22)30-12-10-29(11-13-30)25-20-5-1-2-6-21(20)27-24(28-25)18-4-3-9-26-17-18/h1-9,16-17H,10-15H2.
What are the key properties of 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-pyridin-3-ylquinazoline?
4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-pyridin-3-ylquinazoline has a molecular weight of 489.56 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-pyridin-3-ylquinazoline is sourced from PubChem (CID 2460930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).