4-[[3-(1-cyclopentylbenzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one

C23H21N5O3 — CID 53009506

IUPAC4-[[3-(1-cyclopentylbenzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1Cc1nc(-c2ccc3c(c2)ncn3C2CCCC2)no1
InChIInChI=1S/C23H21N5O3/c29-22-13-30-20-8-4-3-7-19(20)27(22)12-21-25-23(26-31-21)15-9-10-18-17(11-15)24-14-28(18)16-5-1-2-6-16/h3-4,7-11,14,16H,1-2,5-6,12-13H2
InChIKeyXKEVSHAXSSSVME-UHFFFAOYSA-N
MW415.45 g/mol
LogP4.13
Rot. Bonds4

About 4-[[3-(1-cyclopentylbenzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one

4-[[3-(1-cyclopentylbenzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one (PubChem CID 53009506) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is 4-[[3-(1-cyclopentylbenzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[[3-(1-cyclopentylbenzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
PubChem CID53009506
Molecular FormulaC23H21N5O3
Molecular Weight415.45 g/mol
Exact Mass415.16
IUPAC Name4-[[3-(1-cyclopentylbenzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1Cc1nc(-c2ccc3c(c2)ncn3C2CCCC2)no1
InChIInChI=1S/C23H21N5O3/c29-22-13-30-20-8-4-3-7-19(20)27(22)12-21-25-23(26-31-21)15-9-10-18-17(11-15)24-14-28(18)16-5-1-2-6-16/h3-4,7-11,14,16H,1-2,5-6,12-13H2
InChIKeyXKEVSHAXSSSVME-UHFFFAOYSA-N
XLogP4.13
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[[3-(1-cyclopentylbenzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one with MolForge

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Related Compounds

4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 30850272
4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 53101054
4-[[3-[4-(azepan-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 53059223
N-[[3-(1-cyclopentylbenzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]thiophene-2-carboxamide
CID 22586361
4-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-7-tert-butyl-1,4-benzoxazin-3-one
CID 45498716
4-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one;hydrochloride
CID 120853943
2-(4-chlorophenyl)-N-[[3-(1-cyclopentylbenzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 22586359
7-methyl-4-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-1,4-benzoxazin-3-one
CID 53101071
4-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-1,4-benzoxazin-3-one
CID 30849359
6-tert-butyl-4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 53101092
6-chloro-4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 53101060
[3-[5-(1-cyclopentylbenzimidazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methanetriol
CID 170027061

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1-cyclopentylbenzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[[3-(1-cyclopentylbenzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one (CID 53009506) is 4-[[3-(1-cyclopentylbenzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[[3-(1-cyclopentylbenzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[[3-(1-cyclopentylbenzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one is O=C1COc2ccccc2N1Cc1nc(-c2ccc3c(c2)ncn3C2CCCC2)no1.
What is the InChIKey of 4-[[3-(1-cyclopentylbenzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one?
The InChIKey is XKEVSHAXSSSVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3/c29-22-13-30-20-8-4-3-7-19(20)27(22)12-21-25-23(26-31-21)15-9-10-18-17(11-15)24-14-28(18)16-5-1-2-6-16/h3-4,7-11,14,16H,1-2,5-6,12-13H2.
What are the key properties of 4-[[3-(1-cyclopentylbenzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one?
4-[[3-(1-cyclopentylbenzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one has a molecular weight of 415.45 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1-cyclopentylbenzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 53009506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).