5,7-dichloro-2-(4-methylpiperazin-1-yl)-1,3-benzoxazole;phosphane;pentahydrochloride

C12H21Cl7N3OP — CID 173248750

IUPAC5,7-dichloro-2-(4-methylpiperazin-1-yl)-1,3-benzoxazole;phosphane;pentahydrochloride
SMILESCN1CCN(c2nc3cc(Cl)cc(Cl)c3o2)CC1.Cl.Cl.Cl.Cl.Cl.P
InChIInChI=1S/C12H13Cl2N3O.5ClH.H3P/c1-16-2-4-17(5-3-16)12-15-10-7-8(13)6-9(14)11(10)18-12;;;;;;/h6-7H,2-5H2,1H3;5*1H;1H3
InChIKeyKOMGORQSAXIRNG-UHFFFAOYSA-N
MW502.47 g/mol
LogP5.05
Rot. Bonds1

About 5,7-dichloro-2-(4-methylpiperazin-1-yl)-1,3-benzoxazole;phosphane;pentahydrochloride

5,7-dichloro-2-(4-methylpiperazin-1-yl)-1,3-benzoxazole;phosphane;pentahydrochloride (PubChem CID 173248750) has the molecular formula C12H21Cl7N3OP and a molecular weight of 502.47 g/mol. Its IUPAC name is 5,7-dichloro-2-(4-methylpiperazin-1-yl)-1,3-benzoxazole;phosphane;pentahydrochloride.

Molecular Properties

Compound Name5,7-dichloro-2-(4-methylpiperazin-1-yl)-1,3-benzoxazole;phosphane;pentahydrochloride
PubChem CID173248750
Molecular FormulaC12H21Cl7N3OP
Molecular Weight502.47 g/mol
Exact Mass498.92
IUPAC Name5,7-dichloro-2-(4-methylpiperazin-1-yl)-1,3-benzoxazole;phosphane;pentahydrochloride
SMILESCN1CCN(c2nc3cc(Cl)cc(Cl)c3o2)CC1.Cl.Cl.Cl.Cl.Cl.P
InChIInChI=1S/C12H13Cl2N3O.5ClH.H3P/c1-16-2-4-17(5-3-16)12-15-10-7-8(13)6-9(14)11(10)18-12;;;;;;/h6-7H,2-5H2,1H3;5*1H;1H3
InChIKeyKOMGORQSAXIRNG-UHFFFAOYSA-N
XLogP5.05
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.47
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

5,7-dichloro-2-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)-1,3-benzoxazole bromide
CID 22558215
1-(5,7-dichloro-1,3-benzoxazol-2-yl)azetidine-3-carboxylic acid
CID 122064411
5,7-dimethyl-2-(4-methylpiperazin-1-yl)-1,3-benzoxazole;hydroiodide
CID 172715291
5,7-dichloro-2-(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-benzoxazole
CID 167909465
5-chloro-7-methoxy-2-piperazin-1-yl-1,3-benzoxazole
CID 144772504
6-fluoro-2-(4-methylpiperazin-1-yl)-1,3-benzoxazole
CID 175649082
[4-[[(5,7-dichloro-1,3-benzoxazol-2-yl)amino]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 166229303
1-methyl-4-(3,5,6-trichloro-2-pyridinyl)piperazine
CID 102750107
5-chloro-2-pyrrolidin-1-yl-1,3-benzoxazole
CID 119084724
(2S,4S)-1-(5,7-dichloro-1,3-benzoxazol-2-yl)-4-methoxypyrrolidine-2-carboxamide
CID 128978231
3-chloro-2-(5,7-dichloro-1,3-benzoxazol-2-yl)aniline
CID 107676323
5-chloro-2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-benzoxazole
CID 171335686

Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-2-(4-methylpiperazin-1-yl)-1,3-benzoxazole;phosphane;pentahydrochloride?
The IUPAC name of 5,7-dichloro-2-(4-methylpiperazin-1-yl)-1,3-benzoxazole;phosphane;pentahydrochloride (CID 173248750) is 5,7-dichloro-2-(4-methylpiperazin-1-yl)-1,3-benzoxazole;phosphane;pentahydrochloride.
What is the SMILES notation for 5,7-dichloro-2-(4-methylpiperazin-1-yl)-1,3-benzoxazole;phosphane;pentahydrochloride?
The canonical SMILES for 5,7-dichloro-2-(4-methylpiperazin-1-yl)-1,3-benzoxazole;phosphane;pentahydrochloride is CN1CCN(c2nc3cc(Cl)cc(Cl)c3o2)CC1.Cl.Cl.Cl.Cl.Cl.P.
What is the InChIKey of 5,7-dichloro-2-(4-methylpiperazin-1-yl)-1,3-benzoxazole;phosphane;pentahydrochloride?
The InChIKey is KOMGORQSAXIRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3O.5ClH.H3P/c1-16-2-4-17(5-3-16)12-15-10-7-8(13)6-9(14)11(10)18-12;;;;;;/h6-7H,2-5H2,1H3;5*1H;1H3.
What are the key properties of 5,7-dichloro-2-(4-methylpiperazin-1-yl)-1,3-benzoxazole;phosphane;pentahydrochloride?
5,7-dichloro-2-(4-methylpiperazin-1-yl)-1,3-benzoxazole;phosphane;pentahydrochloride has a molecular weight of 502.47 g/mol, XLogP of 5.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-2-(4-methylpiperazin-1-yl)-1,3-benzoxazole;phosphane;pentahydrochloride is sourced from PubChem (CID 173248750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).