[2-(3,5-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-(4-methylpiperazin-1-yl)methanone

C21H23N3O4 — CID 162432686

IUPAC[2-(3,5-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1cc(OC)cc(-c2nc3cc(C(=O)N4CCN(C)CC4)ccc3o2)c1
InChIInChI=1S/C21H23N3O4/c1-23-6-8-24(9-7-23)21(25)14-4-5-19-18(12-14)22-20(28-19)15-10-16(26-2)13-17(11-15)27-3/h4-5,10-13H,6-9H2,1-3H3
InChIKeyUPNSJCISUJYJRS-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.90
Rot. Bonds4

About [2-(3,5-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-(4-methylpiperazin-1-yl)methanone

[2-(3,5-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 162432686) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is [2-(3,5-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-(3,5-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID162432686
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name[2-(3,5-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1cc(OC)cc(-c2nc3cc(C(=O)N4CCN(C)CC4)ccc3o2)c1
InChIInChI=1S/C21H23N3O4/c1-23-6-8-24(9-7-23)21(25)14-4-5-19-18(12-14)22-20(28-19)15-10-16(26-2)13-17(11-15)27-3/h4-5,10-13H,6-9H2,1-3H3
InChIKeyUPNSJCISUJYJRS-UHFFFAOYSA-N
XLogP2.90
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 162432808
[2-(3,5-dichlorophenyl)-1,3-benzoxazol-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 167448268
5-chloro-2-(3,5-dimethoxyphenyl)-1,3-benzoxazole
CID 839464
(2S)-N-[(4-methoxyphenyl)methyl]-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]propanamide
CID 95083829
(4-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 6467901
[(3R)-3-hydroxypiperidin-1-yl]-[2-(3-methoxyphenyl)-1,3-benzoxazol-6-yl]methanone
CID 42526479
[4-(5-amino-1,3-benzoxazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 155535929
2-(3,4-dimethoxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 11688023
[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 110391856
1,3-benzoxazol-5-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 110388164
[2-(3-chlorophenyl)-1,3-benzoxazol-5-yl]-(4-methyl-3-propan-2-ylpiperazin-1-yl)methanone
CID 162432684
4-(2-methyl-1,3-benzoxazole-5-carbonyl)piperazine-1-carbaldehyde
CID 110387912

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [2-(3,5-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-(4-methylpiperazin-1-yl)methanone (CID 162432686) is [2-(3,5-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-(3,5-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [2-(3,5-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-(4-methylpiperazin-1-yl)methanone is COc1cc(OC)cc(-c2nc3cc(C(=O)N4CCN(C)CC4)ccc3o2)c1.
What is the InChIKey of [2-(3,5-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is UPNSJCISUJYJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-23-6-8-24(9-7-23)21(25)14-4-5-19-18(12-14)22-20(28-19)15-10-16(26-2)13-17(11-15)27-3/h4-5,10-13H,6-9H2,1-3H3.
What are the key properties of [2-(3,5-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
[2-(3,5-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 381.43 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 162432686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).