[4-[[(5,7-dichloro-1,3-benzoxazol-2-yl)amino]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone

C20H20Cl2N4O2 — CID 166229303

IUPAC[4-[[(5,7-dichloro-1,3-benzoxazol-2-yl)amino]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(CNc3nc4cc(Cl)cc(Cl)c4o3)cc2)CC1
InChIInChI=1S/C20H20Cl2N4O2/c1-25-6-8-26(9-7-25)19(27)14-4-2-13(3-5-14)12-23-20-24-17-11-15(21)10-16(22)18(17)28-20/h2-5,10-11H,6-9,12H2,1H3,(H,23,24)
InChIKeyBYPHILALMZOSDU-UHFFFAOYSA-N
MW419.31 g/mol
LogP4.13
Rot. Bonds4

About [4-[[(5,7-dichloro-1,3-benzoxazol-2-yl)amino]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone

[4-[[(5,7-dichloro-1,3-benzoxazol-2-yl)amino]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 166229303) has the molecular formula C20H20Cl2N4O2 and a molecular weight of 419.31 g/mol. Its IUPAC name is [4-[[(5,7-dichloro-1,3-benzoxazol-2-yl)amino]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[[(5,7-dichloro-1,3-benzoxazol-2-yl)amino]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID166229303
Molecular FormulaC20H20Cl2N4O2
Molecular Weight419.31 g/mol
Exact Mass418.10
IUPAC Name[4-[[(5,7-dichloro-1,3-benzoxazol-2-yl)amino]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(CNc3nc4cc(Cl)cc(Cl)c4o3)cc2)CC1
InChIInChI=1S/C20H20Cl2N4O2/c1-25-6-8-26(9-7-25)19(27)14-4-2-13(3-5-14)12-23-20-24-17-11-15(21)10-16(22)18(17)28-20/h2-5,10-11H,6-9,12H2,1H3,(H,23,24)
InChIKeyBYPHILALMZOSDU-UHFFFAOYSA-N
XLogP4.13
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.31
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-[[(5,7-dichloro-1,3-benzoxazol-2-yl)amino]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone with MolForge

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Related Compounds

[2-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109325870
[2-(3,5-dichlorophenyl)-1,3-benzoxazol-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 167448268
[5-[(4-methoxyphenyl)methylamino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109230077
5-bromo-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]furan-2-carboxamide
CID 55708979
[4-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 4915135
5-methyl-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-1-benzofuran-2-carboxamide
CID 55959743
5,7-dichloro-2-(4-methylpiperazin-1-yl)-1,3-benzoxazole;phosphane;pentahydrochloride
CID 173248750
[6-[2-(methylamino)ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 146407864
1-(3-chlorophenyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]cyclobutane-1-carboxamide
CID 55714590
(4-chlorophenyl)-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]methanone
CID 46550663
(3,4-dichlorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 17163669
1-[4-[5-[(4-chlorophenyl)methylamino]pyridine-3-carbonyl]piperazin-1-yl]ethanone
CID 109231029

Frequently Asked Questions

What is the IUPAC name of [4-[[(5,7-dichloro-1,3-benzoxazol-2-yl)amino]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[[(5,7-dichloro-1,3-benzoxazol-2-yl)amino]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 166229303) is [4-[[(5,7-dichloro-1,3-benzoxazol-2-yl)amino]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[[(5,7-dichloro-1,3-benzoxazol-2-yl)amino]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[[(5,7-dichloro-1,3-benzoxazol-2-yl)amino]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc(CNc3nc4cc(Cl)cc(Cl)c4o3)cc2)CC1.
What is the InChIKey of [4-[[(5,7-dichloro-1,3-benzoxazol-2-yl)amino]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is BYPHILALMZOSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N4O2/c1-25-6-8-26(9-7-25)19(27)14-4-2-13(3-5-14)12-23-20-24-17-11-15(21)10-16(22)18(17)28-20/h2-5,10-11H,6-9,12H2,1H3,(H,23,24).
What are the key properties of [4-[[(5,7-dichloro-1,3-benzoxazol-2-yl)amino]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[[(5,7-dichloro-1,3-benzoxazol-2-yl)amino]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 419.31 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(5,7-dichloro-1,3-benzoxazol-2-yl)amino]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 166229303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).