methyl 2-(4-methylpiperazin-1-yl)-1,3-benzoxazole-4-carboxylate

C14H17N3O3 — CID 66874717

IUPACmethyl 2-(4-methylpiperazin-1-yl)-1,3-benzoxazole-4-carboxylate
SMILESCOC(=O)c1cccc2oc(N3CCN(C)CC3)nc12
InChIInChI=1S/C14H17N3O3/c1-16-6-8-17(9-7-16)14-15-12-10(13(18)19-2)4-3-5-11(12)20-14/h3-5H,6-9H2,1-2H3
InChIKeyZSMLGTFMONHQHJ-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.37
Rot. Bonds2

About methyl 2-(4-methylpiperazin-1-yl)-1,3-benzoxazole-4-carboxylate

methyl 2-(4-methylpiperazin-1-yl)-1,3-benzoxazole-4-carboxylate (PubChem CID 66874717) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is methyl 2-(4-methylpiperazin-1-yl)-1,3-benzoxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-methylpiperazin-1-yl)-1,3-benzoxazole-4-carboxylate
PubChem CID66874717
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Namemethyl 2-(4-methylpiperazin-1-yl)-1,3-benzoxazole-4-carboxylate
SMILESCOC(=O)c1cccc2oc(N3CCN(C)CC3)nc12
InChIInChI=1S/C14H17N3O3/c1-16-6-8-17(9-7-16)14-15-12-10(13(18)19-2)4-3-5-11(12)20-14/h3-5H,6-9H2,1-2H3
InChIKeyZSMLGTFMONHQHJ-UHFFFAOYSA-N
XLogP1.37
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-benzoxazole-4-carboxylate
CID 66875114
methyl 2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylate
CID 66873866
methyl 2-[(3S)-3-methylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylate
CID 66873859
methyl 2-methyl-1,3-benzoxazole-4-carboxylate
CID 14616762
methyl 2-[2,6-dimethyl-4-(piperidine-1-carbonyl)piperazin-1-yl]-1,3-benzoxazole-4-carboxylate
CID 68864728
methyl 2-(4-methylpiperazin-1-yl)pyridine-3-carboxylate
CID 18536303
methyl 2-ethyl-1,3-benzoxazole-4-carboxylate
CID 59625681
methyl 3-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]-2-methylbenzoate
CID 24684211
methyl 2-[(2S,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylate
CID 66873570
methyl 2-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylate
CID 66873931
(2-methyl-1,3-benzoxazol-4-yl)methanol;methyl 2-methyl-1,3-benzoxazole-4-carboxylate
CID 158641727
methyl 2-(diethylaminomethyl)-1,3-benzoxazole-4-carboxylate
CID 68994690

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methylpiperazin-1-yl)-1,3-benzoxazole-4-carboxylate?
The IUPAC name of methyl 2-(4-methylpiperazin-1-yl)-1,3-benzoxazole-4-carboxylate (CID 66874717) is methyl 2-(4-methylpiperazin-1-yl)-1,3-benzoxazole-4-carboxylate.
What is the SMILES notation for methyl 2-(4-methylpiperazin-1-yl)-1,3-benzoxazole-4-carboxylate?
The canonical SMILES for methyl 2-(4-methylpiperazin-1-yl)-1,3-benzoxazole-4-carboxylate is COC(=O)c1cccc2oc(N3CCN(C)CC3)nc12.
What is the InChIKey of methyl 2-(4-methylpiperazin-1-yl)-1,3-benzoxazole-4-carboxylate?
The InChIKey is ZSMLGTFMONHQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-16-6-8-17(9-7-16)14-15-12-10(13(18)19-2)4-3-5-11(12)20-14/h3-5H,6-9H2,1-2H3.
What are the key properties of methyl 2-(4-methylpiperazin-1-yl)-1,3-benzoxazole-4-carboxylate?
methyl 2-(4-methylpiperazin-1-yl)-1,3-benzoxazole-4-carboxylate has a molecular weight of 275.31 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methylpiperazin-1-yl)-1,3-benzoxazole-4-carboxylate is sourced from PubChem (CID 66874717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).