5,7-dimethyl-2-(4-methylpiperazin-1-yl)-1,3-benzoxazole;hydroiodide

C14H20IN3O — CID 172715291

IUPAC5,7-dimethyl-2-(4-methylpiperazin-1-yl)-1,3-benzoxazole;hydroiodide
SMILESCc1cc(C)c2oc(N3CCN(C)CC3)nc2c1.I
InChIInChI=1S/C14H19N3O.HI/c1-10-8-11(2)13-12(9-10)15-14(18-13)17-6-4-16(3)5-7-17;/h8-9H,4-7H2,1-3H3;1H
InChIKeyFTYPKGGPAJUDIF-UHFFFAOYSA-N
MW373.24 g/mol
LogP2.81
Rot. Bonds1

About 5,7-dimethyl-2-(4-methylpiperazin-1-yl)-1,3-benzoxazole;hydroiodide

5,7-dimethyl-2-(4-methylpiperazin-1-yl)-1,3-benzoxazole;hydroiodide (PubChem CID 172715291) has the molecular formula C14H20IN3O and a molecular weight of 373.24 g/mol. Its IUPAC name is 5,7-dimethyl-2-(4-methylpiperazin-1-yl)-1,3-benzoxazole;hydroiodide.

Molecular Properties

Compound Name5,7-dimethyl-2-(4-methylpiperazin-1-yl)-1,3-benzoxazole;hydroiodide
PubChem CID172715291
Molecular FormulaC14H20IN3O
Molecular Weight373.24 g/mol
Exact Mass373.07
IUPAC Name5,7-dimethyl-2-(4-methylpiperazin-1-yl)-1,3-benzoxazole;hydroiodide
SMILESCc1cc(C)c2oc(N3CCN(C)CC3)nc2c1.I
InChIInChI=1S/C14H19N3O.HI/c1-10-8-11(2)13-12(9-10)15-14(18-13)17-6-4-16(3)5-7-17;/h8-9H,4-7H2,1-3H3;1H
InChIKeyFTYPKGGPAJUDIF-UHFFFAOYSA-N
XLogP2.81
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.24
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ontazolast
CID 71458
2-(Piperazin-1-yl)-1,3-benzoxazole
CID 647818
4-Benzoxazo-2-yl-1,4-diazabicyclo[3.2.2]nonane
CID 9794818
[4-(5-Tert-butyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
CID 25266054
2-[4-(2,2-Dimethylpropanoyl)piperazin-1-yl]-1,3-benzoxazole
CID 1504182
2-(Morpholin-4-yl)-1,3-benzoxazole
CID 589769
Oms-210
CID 9903419
Oxadimedine
CID 167465
5-Methyl-N-phenylbenzo[d]oxazol-2-amine
CID 12751500
Tert-butyl 4-[2-[(5-methyl-1,3-benzoxazol-2-yl)amino]-2-oxoethyl]piperidine-1-carboxylate
CID 51039194
N-(2,6-dimethylphenyl)-1,3-benzoxazol-2-amine
CID 714174
N-(2-cyclohexyl-1-pyridin-2-ylethyl)-5-methyl-1,3-benzoxazol-2-amine
CID 6916044

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-2-(4-methylpiperazin-1-yl)-1,3-benzoxazole;hydroiodide?
The IUPAC name of 5,7-dimethyl-2-(4-methylpiperazin-1-yl)-1,3-benzoxazole;hydroiodide (CID 172715291) is 5,7-dimethyl-2-(4-methylpiperazin-1-yl)-1,3-benzoxazole;hydroiodide.
What is the SMILES notation for 5,7-dimethyl-2-(4-methylpiperazin-1-yl)-1,3-benzoxazole;hydroiodide?
The canonical SMILES for 5,7-dimethyl-2-(4-methylpiperazin-1-yl)-1,3-benzoxazole;hydroiodide is Cc1cc(C)c2oc(N3CCN(C)CC3)nc2c1.I.
What is the InChIKey of 5,7-dimethyl-2-(4-methylpiperazin-1-yl)-1,3-benzoxazole;hydroiodide?
The InChIKey is FTYPKGGPAJUDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O.HI/c1-10-8-11(2)13-12(9-10)15-14(18-13)17-6-4-16(3)5-7-17;/h8-9H,4-7H2,1-3H3;1H.
What are the key properties of 5,7-dimethyl-2-(4-methylpiperazin-1-yl)-1,3-benzoxazole;hydroiodide?
5,7-dimethyl-2-(4-methylpiperazin-1-yl)-1,3-benzoxazole;hydroiodide has a molecular weight of 373.24 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-2-(4-methylpiperazin-1-yl)-1,3-benzoxazole;hydroiodide is sourced from PubChem (CID 172715291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).