2-[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]-3H-quinazolin-4-one

C21H19N5O2 — CID 168553356

IUPAC2-[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2ccc(-c3noc(CN4CCCC4)n3)cc2)nc2ccccc12
InChIInChI=1S/C21H19N5O2/c27-21-16-5-1-2-6-17(16)22-19(24-21)14-7-9-15(10-8-14)20-23-18(28-25-20)13-26-11-3-4-12-26/h1-2,5-10H,3-4,11-13H2,(H,22,24,27)
InChIKeyRDKZQQWZKZCJEF-UHFFFAOYSA-N
MW373.42 g/mol
LogP3.24
Rot. Bonds4

About 2-[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]-3H-quinazolin-4-one

2-[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]-3H-quinazolin-4-one (PubChem CID 168553356) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is 2-[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]-3H-quinazolin-4-one
PubChem CID168553356
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC Name2-[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2ccc(-c3noc(CN4CCCC4)n3)cc2)nc2ccccc12
InChIInChI=1S/C21H19N5O2/c27-21-16-5-1-2-6-17(16)22-19(24-21)14-7-9-15(10-8-14)20-23-18(28-25-20)13-26-11-3-4-12-26/h1-2,5-10H,3-4,11-13H2,(H,22,24,27)
InChIKeyRDKZQQWZKZCJEF-UHFFFAOYSA-N
XLogP3.24
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135612889
5-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 9047136
3-(4-phenylmethoxyphenyl)-5-(piperidin-1-ylmethyl)-1,2,4-oxadiazole
CID 46923435
2-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 137264219
4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]quinoline-2-carbonitrile
CID 133310452
5-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 17493708
5-(azepan-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 6485769
4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-2-one
CID 8962629
5-[[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 86885567
2-(4-bromophenyl)-3H-quinazolin-4-one
CID 135421564
N-[[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]aniline
CID 169384196
3-phenyl-5-(2-pyrrolidin-1-ylethyl)-1,2,4-oxadiazole
CID 154128947

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]-3H-quinazolin-4-one (CID 168553356) is 2-[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]-3H-quinazolin-4-one is O=c1[nH]c(-c2ccc(-c3noc(CN4CCCC4)n3)cc2)nc2ccccc12.
What is the InChIKey of 2-[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]-3H-quinazolin-4-one?
The InChIKey is RDKZQQWZKZCJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2/c27-21-16-5-1-2-6-17(16)22-19(24-21)14-7-9-15(10-8-14)20-23-18(28-25-20)13-26-11-3-4-12-26/h1-2,5-10H,3-4,11-13H2,(H,22,24,27).
What are the key properties of 2-[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]-3H-quinazolin-4-one?
2-[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]-3H-quinazolin-4-one has a molecular weight of 373.42 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]-3H-quinazolin-4-one is sourced from PubChem (CID 168553356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).