methyl 2-[2,6-dimethyl-4-(piperidine-1-carbonyl)piperazin-1-yl]-1,3-benzoxazole-4-carboxylate

C21H28N4O4 — CID 68864728

IUPACmethyl 2-[2,6-dimethyl-4-(piperidine-1-carbonyl)piperazin-1-yl]-1,3-benzoxazole-4-carboxylate
SMILESCOC(=O)c1cccc2oc(N3C(C)CN(C(=O)N4CCCCC4)CC3C)nc12
InChIInChI=1S/C21H28N4O4/c1-14-12-24(21(27)23-10-5-4-6-11-23)13-15(2)25(14)20-22-18-16(19(26)28-3)8-7-9-17(18)29-20/h7-9,14-15H,4-6,10-13H2,1-3H3
InChIKeyPJEQEBIEWAKHJZ-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.12
Rot. Bonds2

About methyl 2-[2,6-dimethyl-4-(piperidine-1-carbonyl)piperazin-1-yl]-1,3-benzoxazole-4-carboxylate

methyl 2-[2,6-dimethyl-4-(piperidine-1-carbonyl)piperazin-1-yl]-1,3-benzoxazole-4-carboxylate (PubChem CID 68864728) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is methyl 2-[2,6-dimethyl-4-(piperidine-1-carbonyl)piperazin-1-yl]-1,3-benzoxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2,6-dimethyl-4-(piperidine-1-carbonyl)piperazin-1-yl]-1,3-benzoxazole-4-carboxylate
PubChem CID68864728
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Namemethyl 2-[2,6-dimethyl-4-(piperidine-1-carbonyl)piperazin-1-yl]-1,3-benzoxazole-4-carboxylate
SMILESCOC(=O)c1cccc2oc(N3C(C)CN(C(=O)N4CCCCC4)CC3C)nc12
InChIInChI=1S/C21H28N4O4/c1-14-12-24(21(27)23-10-5-4-6-11-23)13-15(2)25(14)20-22-18-16(19(26)28-3)8-7-9-17(18)29-20/h7-9,14-15H,4-6,10-13H2,1-3H3
InChIKeyPJEQEBIEWAKHJZ-UHFFFAOYSA-N
XLogP3.12
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2,6-dimethyl-4-(piperidine-1-carbonyl)piperazin-1-yl]-1,3-benzoxazole-4-carboxylate with MolForge

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Related Compounds

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
methyl 2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylate
CID 66873866
2-[(2S,6S)-2,6-dimethyl-4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-N-(8-methyl-6-bicyclo[3.2.1]octanyl)-1,3-benzoxazole-4-carboxamide
CID 143625848
2-[(2R,6R)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid
CID 66873266
methyl 2-[(3S)-3-methylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylate
CID 66873859
methyl 2-(4-methylpiperazin-1-yl)-1,3-benzoxazole-4-carboxylate
CID 66874717
2-[2,6-dimethyl-4-(2-methylpropanoyl)piperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide
CID 76663259
methyl 2-methyl-1,3-benzoxazole-4-carboxylate
CID 14616762
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2,6-dimethylpiperazin-1-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride
CID 66891656
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
2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1,3-benzoxazole-4-carboxamide
CID 58085775

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,6-dimethyl-4-(piperidine-1-carbonyl)piperazin-1-yl]-1,3-benzoxazole-4-carboxylate?
The IUPAC name of methyl 2-[2,6-dimethyl-4-(piperidine-1-carbonyl)piperazin-1-yl]-1,3-benzoxazole-4-carboxylate (CID 68864728) is methyl 2-[2,6-dimethyl-4-(piperidine-1-carbonyl)piperazin-1-yl]-1,3-benzoxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[2,6-dimethyl-4-(piperidine-1-carbonyl)piperazin-1-yl]-1,3-benzoxazole-4-carboxylate?
The canonical SMILES for methyl 2-[2,6-dimethyl-4-(piperidine-1-carbonyl)piperazin-1-yl]-1,3-benzoxazole-4-carboxylate is COC(=O)c1cccc2oc(N3C(C)CN(C(=O)N4CCCCC4)CC3C)nc12.
What is the InChIKey of methyl 2-[2,6-dimethyl-4-(piperidine-1-carbonyl)piperazin-1-yl]-1,3-benzoxazole-4-carboxylate?
The InChIKey is PJEQEBIEWAKHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-14-12-24(21(27)23-10-5-4-6-11-23)13-15(2)25(14)20-22-18-16(19(26)28-3)8-7-9-17(18)29-20/h7-9,14-15H,4-6,10-13H2,1-3H3.
What are the key properties of methyl 2-[2,6-dimethyl-4-(piperidine-1-carbonyl)piperazin-1-yl]-1,3-benzoxazole-4-carboxylate?
methyl 2-[2,6-dimethyl-4-(piperidine-1-carbonyl)piperazin-1-yl]-1,3-benzoxazole-4-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,6-dimethyl-4-(piperidine-1-carbonyl)piperazin-1-yl]-1,3-benzoxazole-4-carboxylate is sourced from PubChem (CID 68864728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).