6-chloro-3-[[4-[(1R)-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]-1,3-benzoxazol-2-one

C23H24ClN5O3 — CID 39008571

IUPAC6-chloro-3-[[4-[(1R)-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]-1,3-benzoxazol-2-one
SMILESCc1ccc(-c2noc([C@@H](C)N3CCN(Cn4c(=O)oc5cc(Cl)ccc54)CC3)n2)cc1
InChIInChI=1S/C23H24ClN5O3/c1-15-3-5-17(6-4-15)21-25-22(32-26-21)16(2)28-11-9-27(10-12-28)14-29-19-8-7-18(24)13-20(19)31-23(29)30/h3-8,13,16H,9-12,14H2,1-2H3/t16-/m1/s1
InChIKeyVFEVYGSCTSIAAU-MRXNPFEDSA-N
MW453.93 g/mol
LogP3.94
Rot. Bonds5

About 6-chloro-3-[[4-[(1R)-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]-1,3-benzoxazol-2-one

6-chloro-3-[[4-[(1R)-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]-1,3-benzoxazol-2-one (PubChem CID 39008571) has the molecular formula C23H24ClN5O3 and a molecular weight of 453.93 g/mol. Its IUPAC name is 6-chloro-3-[[4-[(1R)-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-chloro-3-[[4-[(1R)-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]-1,3-benzoxazol-2-one
PubChem CID39008571
Molecular FormulaC23H24ClN5O3
Molecular Weight453.93 g/mol
Exact Mass453.16
IUPAC Name6-chloro-3-[[4-[(1R)-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]-1,3-benzoxazol-2-one
SMILESCc1ccc(-c2noc([C@@H](C)N3CCN(Cn4c(=O)oc5cc(Cl)ccc54)CC3)n2)cc1
InChIInChI=1S/C23H24ClN5O3/c1-15-3-5-17(6-4-15)21-25-22(32-26-21)16(2)28-11-9-27(10-12-28)14-29-19-8-7-18(24)13-20(19)31-23(29)30/h3-8,13,16H,9-12,14H2,1-2H3/t16-/m1/s1
InChIKeyVFEVYGSCTSIAAU-MRXNPFEDSA-N
XLogP3.94
TPSA80.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-chloro-3-[[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,3-benzoxazol-2-one
CID 30971432
3-[2-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 55636685
3,3,4,4-tetramethyl-1-[[4-[(1S)-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]azetidin-2-one
CID 97006129
(2,4-dichlorophenyl)-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methanone
CID 43063170
5-[(1S)-1-[4-(3-methylbutyl)piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 52513118
5-[(1R)-1-[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 51939519
1-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]ethanone
CID 43073729
3-[2-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 60512476
5-[(1S)-1-[4-(3-methoxypropyl)piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 51952933
5-[(1R)-1-[4-[2-(2-methylbenzimidazol-1-yl)ethyl]piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 51962547
2-[[4-[(1R)-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
CID 92857458
2-[[4-[(1S)-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
CID 92857459

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[4-[(1R)-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 6-chloro-3-[[4-[(1R)-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]-1,3-benzoxazol-2-one (CID 39008571) is 6-chloro-3-[[4-[(1R)-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-chloro-3-[[4-[(1R)-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 6-chloro-3-[[4-[(1R)-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]-1,3-benzoxazol-2-one is Cc1ccc(-c2noc([C@@H](C)N3CCN(Cn4c(=O)oc5cc(Cl)ccc54)CC3)n2)cc1.
What is the InChIKey of 6-chloro-3-[[4-[(1R)-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]-1,3-benzoxazol-2-one?
The InChIKey is VFEVYGSCTSIAAU-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H24ClN5O3/c1-15-3-5-17(6-4-15)21-25-22(32-26-21)16(2)28-11-9-27(10-12-28)14-29-19-8-7-18(24)13-20(19)31-23(29)30/h3-8,13,16H,9-12,14H2,1-2H3/t16-/m1/s1.
What are the key properties of 6-chloro-3-[[4-[(1R)-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]-1,3-benzoxazol-2-one?
6-chloro-3-[[4-[(1R)-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]-1,3-benzoxazol-2-one has a molecular weight of 453.93 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[[4-[(1R)-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 39008571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).