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

C21H22ClN5O2 — CID 14581457

IUPAC6-[2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]-3H-1,3-benzoxazol-2-one;hydrochloride
SMILESCl.O=c1[nH]c2ccc(CCN3CCN(c4ncnc5ccccc45)CC3)cc2o1
InChIInChI=1S/C21H21N5O2.ClH/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);1H
InChIKeySFMFCFCSMFIACO-UHFFFAOYSA-N
MW411.89 g/mol
LogP2.85
Rot. Bonds4

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

6-[2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]-3H-1,3-benzoxazol-2-one;hydrochloride (PubChem CID 14581457) has the molecular formula C21H22ClN5O2 and a molecular weight of 411.89 g/mol. Its IUPAC name is 6-[2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]-3H-1,3-benzoxazol-2-one;hydrochloride.

Molecular Properties

Compound Name6-[2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]-3H-1,3-benzoxazol-2-one;hydrochloride
PubChem CID14581457
Molecular FormulaC21H22ClN5O2
Molecular Weight411.89 g/mol
Exact Mass411.15
IUPAC Name6-[2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]-3H-1,3-benzoxazol-2-one;hydrochloride
SMILESCl.O=c1[nH]c2ccc(CCN3CCN(c4ncnc5ccccc45)CC3)cc2o1
InChIInChI=1S/C21H21N5O2.ClH/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);1H
InChIKeySFMFCFCSMFIACO-UHFFFAOYSA-N
XLogP2.85
TPSA78.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]-3H-1,3-benzoxazol-2-one;hydrochloride?
The IUPAC name of 6-[2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]-3H-1,3-benzoxazol-2-one;hydrochloride (CID 14581457) is 6-[2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]-3H-1,3-benzoxazol-2-one;hydrochloride.
What is the SMILES notation for 6-[2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]-3H-1,3-benzoxazol-2-one;hydrochloride?
The canonical SMILES for 6-[2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]-3H-1,3-benzoxazol-2-one;hydrochloride is Cl.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;hydrochloride?
The InChIKey is SFMFCFCSMFIACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2.ClH/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);1H.
What are the key properties of 6-[2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]-3H-1,3-benzoxazol-2-one;hydrochloride?
6-[2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]-3H-1,3-benzoxazol-2-one;hydrochloride has a molecular weight of 411.89 g/mol, XLogP of 2.85, 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;hydrochloride is sourced from PubChem (CID 14581457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).