6-[2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]-3H-1,3-benzoxazol-2-one

C21H21N5O2 — CID 14581456

IUPAC6-[2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(CCN3CCN(c4ncnc5ccccc45)CC3)cc2o1
InChIInChI=1S/C21H21N5O2/c27-21-24-18-6-5-15(13-19(18)28-21)7-8-25-9-11-26(12-10-25)20-16-3-1-2-4-17(16)22-14-23-20/h1-6,13-14H,7-12H2,(H,24,27)
InChIKeyFTRXDTCNQDGOEU-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.43
Rot. Bonds4

About 6-[2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]-3H-1,3-benzoxazol-2-one

6-[2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]-3H-1,3-benzoxazol-2-one (PubChem CID 14581456) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 6-[2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]-3H-1,3-benzoxazol-2-one
PubChem CID14581456
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name6-[2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(CCN3CCN(c4ncnc5ccccc45)CC3)cc2o1
InChIInChI=1S/C21H21N5O2/c27-21-24-18-6-5-15(13-19(18)28-21)7-8-25-9-11-26(12-10-25)20-16-3-1-2-4-17(16)22-14-23-20/h1-6,13-14H,7-12H2,(H,24,27)
InChIKeyFTRXDTCNQDGOEU-UHFFFAOYSA-N
XLogP2.43
TPSA78.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]-3H-1,3-benzoxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]-3H-1,3-benzoxazol-2-one (CID 14581456) is 6-[2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2ccc(CCN3CCN(c4ncnc5ccccc45)CC3)cc2o1.
What is the InChIKey of 6-[2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is FTRXDTCNQDGOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c27-21-24-18-6-5-15(13-19(18)28-21)7-8-25-9-11-26(12-10-25)20-16-3-1-2-4-17(16)22-14-23-20/h1-6,13-14H,7-12H2,(H,24,27).
What are the key properties of 6-[2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]-3H-1,3-benzoxazol-2-one?
6-[2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 375.43 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 14581456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).