2-[4-[4-(2,1-benzoxazol-3-yl)piperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one

C23H23N5O3 — CID 136628924

IUPAC2-[4-[4-(2,1-benzoxazol-3-yl)piperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
SMILESO=C(CCCc1nc2ccccc2c(=O)[nH]1)N1CCN(c2onc3ccccc23)CC1
InChIInChI=1S/C23H23N5O3/c29-21(11-5-10-20-24-18-8-3-1-6-16(18)22(30)25-20)27-12-14-28(15-13-27)23-17-7-2-4-9-19(17)26-31-23/h1-4,6-9H,5,10-15H2,(H,24,25,30)
InChIKeyMJURPWUDUXZUOM-UHFFFAOYSA-N
MW417.47 g/mol
LogP2.74
Rot. Bonds5

About 2-[4-[4-(2,1-benzoxazol-3-yl)piperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one

2-[4-[4-(2,1-benzoxazol-3-yl)piperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one (PubChem CID 136628924) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is 2-[4-[4-(2,1-benzoxazol-3-yl)piperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-[4-(2,1-benzoxazol-3-yl)piperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
PubChem CID136628924
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name2-[4-[4-(2,1-benzoxazol-3-yl)piperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
SMILESO=C(CCCc1nc2ccccc2c(=O)[nH]1)N1CCN(c2onc3ccccc23)CC1
InChIInChI=1S/C23H23N5O3/c29-21(11-5-10-20-24-18-8-3-1-6-16(18)22(30)25-20)27-12-14-28(15-13-27)23-17-7-2-4-9-19(17)26-31-23/h1-4,6-9H,5,10-15H2,(H,24,25,30)
InChIKeyMJURPWUDUXZUOM-UHFFFAOYSA-N
XLogP2.74
TPSA95.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[4-(2,1-benzoxazol-3-yl)piperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

2-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 135879178
2-[4-[(2S)-2-methylmorpholin-4-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 135933709
2-[4-[4-(4-hydroxybenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 135949295
N-cyclopropyl-2-[4-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]piperazin-1-yl]propanamide
CID 137278349
2-[3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one
CID 135739653
2-[3-(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)-3-oxopropyl]-3H-quinazolin-4-one
CID 142398210
2-[4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-oxobutyl]-3H-quinazolin-4-one;hydrochloride
CID 137078552
4-[4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]benzonitrile
CID 178142640
2-[4-[4-[(2E)-2-(dimethylaminomethylidene)but-3-enoyl]piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 137218698
2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one
CID 135554900
2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one
CID 137289698
2-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 135535633

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,1-benzoxazol-3-yl)piperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[4-[4-(2,1-benzoxazol-3-yl)piperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one (CID 136628924) is 2-[4-[4-(2,1-benzoxazol-3-yl)piperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[4-[4-(2,1-benzoxazol-3-yl)piperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[4-[4-(2,1-benzoxazol-3-yl)piperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one is O=C(CCCc1nc2ccccc2c(=O)[nH]1)N1CCN(c2onc3ccccc23)CC1.
What is the InChIKey of 2-[4-[4-(2,1-benzoxazol-3-yl)piperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one?
The InChIKey is MJURPWUDUXZUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c29-21(11-5-10-20-24-18-8-3-1-6-16(18)22(30)25-20)27-12-14-28(15-13-27)23-17-7-2-4-9-19(17)26-31-23/h1-4,6-9H,5,10-15H2,(H,24,25,30).
What are the key properties of 2-[4-[4-(2,1-benzoxazol-3-yl)piperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one?
2-[4-[4-(2,1-benzoxazol-3-yl)piperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one has a molecular weight of 417.47 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,1-benzoxazol-3-yl)piperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one is sourced from PubChem (CID 136628924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).