[2-(3,5-dichlorophenyl)-1,3-benzoxazol-6-yl]-(4-methylpiperazin-1-yl)methanone

C19H17Cl2N3O2 — CID 167448268

IUPAC[2-(3,5-dichlorophenyl)-1,3-benzoxazol-6-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc3nc(-c4cc(Cl)cc(Cl)c4)oc3c2)CC1
InChIInChI=1S/C19H17Cl2N3O2/c1-23-4-6-24(7-5-23)19(25)12-2-3-16-17(10-12)26-18(22-16)13-8-14(20)11-15(21)9-13/h2-3,8-11H,4-7H2,1H3
InChIKeyQTAFAKMKZLVJIJ-UHFFFAOYSA-N
MW390.27 g/mol
LogP4.19
Rot. Bonds2

About [2-(3,5-dichlorophenyl)-1,3-benzoxazol-6-yl]-(4-methylpiperazin-1-yl)methanone

[2-(3,5-dichlorophenyl)-1,3-benzoxazol-6-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 167448268) has the molecular formula C19H17Cl2N3O2 and a molecular weight of 390.27 g/mol. Its IUPAC name is [2-(3,5-dichlorophenyl)-1,3-benzoxazol-6-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-(3,5-dichlorophenyl)-1,3-benzoxazol-6-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID167448268
Molecular FormulaC19H17Cl2N3O2
Molecular Weight390.27 g/mol
Exact Mass389.07
IUPAC Name[2-(3,5-dichlorophenyl)-1,3-benzoxazol-6-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc3nc(-c4cc(Cl)cc(Cl)c4)oc3c2)CC1
InChIInChI=1S/C19H17Cl2N3O2/c1-23-4-6-24(7-5-23)19(25)12-2-3-16-17(10-12)26-18(22-16)13-8-14(20)11-15(21)9-13/h2-3,8-11H,4-7H2,1H3
InChIKeyQTAFAKMKZLVJIJ-UHFFFAOYSA-N
XLogP4.19
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.27
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3,5-dichlorophenyl)-1,3-benzoxazol-6-yl]-(2-hydroxy-2-methyl-6-azaspiro[3.4]octan-6-yl)methanone
CID 167448281
2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxamide
CID 167448203
[2-(3,5-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 162432686
2-(1-methylpyrrolidin-3-yl)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 169045836
[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 162432808
3-(1-methylpyrrolidin-3-yl)propyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 169045840
[3-[tert-butyl(dimethyl)silyl]oxycyclobutyl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 167448306
2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 24970412
(3-methylpyrrolidin-3-yl) 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 167448257
3-(dimethylamino)propyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 156813877
2-(diethylamino)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 156813790
3-aminopropyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride
CID 156813816

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dichlorophenyl)-1,3-benzoxazol-6-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [2-(3,5-dichlorophenyl)-1,3-benzoxazol-6-yl]-(4-methylpiperazin-1-yl)methanone (CID 167448268) is [2-(3,5-dichlorophenyl)-1,3-benzoxazol-6-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-(3,5-dichlorophenyl)-1,3-benzoxazol-6-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [2-(3,5-dichlorophenyl)-1,3-benzoxazol-6-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc3nc(-c4cc(Cl)cc(Cl)c4)oc3c2)CC1.
What is the InChIKey of [2-(3,5-dichlorophenyl)-1,3-benzoxazol-6-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is QTAFAKMKZLVJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3O2/c1-23-4-6-24(7-5-23)19(25)12-2-3-16-17(10-12)26-18(22-16)13-8-14(20)11-15(21)9-13/h2-3,8-11H,4-7H2,1H3.
What are the key properties of [2-(3,5-dichlorophenyl)-1,3-benzoxazol-6-yl]-(4-methylpiperazin-1-yl)methanone?
[2-(3,5-dichlorophenyl)-1,3-benzoxazol-6-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 390.27 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dichlorophenyl)-1,3-benzoxazol-6-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 167448268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).