methyl 2-[[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-4-carbonyl]amino]acetate

C21H28N4O4 — CID 26324181

IUPACmethyl 2-[[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-4-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)C1CCN(C2CCN(c3nc4ccccc4o3)CC2)CC1
InChIInChI=1S/C21H28N4O4/c1-28-19(26)14-22-20(27)15-6-10-24(11-7-15)16-8-12-25(13-9-16)21-23-17-4-2-3-5-18(17)29-21/h2-5,15-16H,6-14H2,1H3,(H,22,27)
InChIKeyVKRAXWCMVCWBSD-UHFFFAOYSA-N
MW400.48 g/mol
LogP1.80
Rot. Bonds5

About methyl 2-[[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-4-carbonyl]amino]acetate

methyl 2-[[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-4-carbonyl]amino]acetate (PubChem CID 26324181) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is methyl 2-[[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-4-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-4-carbonyl]amino]acetate
PubChem CID26324181
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Namemethyl 2-[[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-4-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)C1CCN(C2CCN(c3nc4ccccc4o3)CC2)CC1
InChIInChI=1S/C21H28N4O4/c1-28-19(26)14-22-20(27)15-6-10-24(11-7-15)16-8-12-25(13-9-16)21-23-17-4-2-3-5-18(17)29-21/h2-5,15-16H,6-14H2,1H3,(H,22,27)
InChIKeyVKRAXWCMVCWBSD-UHFFFAOYSA-N
XLogP1.80
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-4-carbonyl]amino]acetate with MolForge

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Related Compounds

methyl 3-[[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-4-carbonyl]amino]propanoate
CID 42311490
1-(1,3-benzoxazol-2-yl)-N-[2-(ethylamino)-2-oxoethyl]piperidine-4-carboxamide
CID 18145860
1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(cyclopropylmethyl)piperidine-3-carboxamide
CID 45181110
1-(1,3-benzoxazol-2-yl)-N-butylpiperidine-4-carboxamide
CID 15993683
1-(1,3-benzoxazol-2-yl)-N-[[2-(methoxymethyl)phenyl]methyl]piperidine-4-carboxamide
CID 32605823
1-(1,3-benzoxazol-2-yl)-N'-(cyclopropanecarbonyl)piperidine-4-carbohydrazide
CID 26025752
1-(1,3-benzoxazol-2-yl)-N-(2,2-diphenylpropyl)piperidine-4-carboxamide
CID 24584539
(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-[2-(methylamino)ethyl]piperidine-3-carboxamide
CID 95555683
(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(1-hydroxy-2-methylpropan-2-yl)piperidine-3-carboxamide
CID 97131841
1-(1,3-benzoxazol-2-yl)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 24584538
(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-prop-2-enylpiperidine-3-carboxamide
CID 42466053
1-(1,3-benzoxazol-2-yl)-N-[2-(cycloheptylamino)ethyl]piperidine-4-carboxamide
CID 119620972

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-4-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-4-carbonyl]amino]acetate (CID 26324181) is methyl 2-[[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-4-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-4-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-4-carbonyl]amino]acetate is COC(=O)CNC(=O)C1CCN(C2CCN(c3nc4ccccc4o3)CC2)CC1.
What is the InChIKey of methyl 2-[[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-4-carbonyl]amino]acetate?
The InChIKey is VKRAXWCMVCWBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-28-19(26)14-22-20(27)15-6-10-24(11-7-15)16-8-12-25(13-9-16)21-23-17-4-2-3-5-18(17)29-21/h2-5,15-16H,6-14H2,1H3,(H,22,27).
What are the key properties of methyl 2-[[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-4-carbonyl]amino]acetate?
methyl 2-[[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-4-carbonyl]amino]acetate has a molecular weight of 400.48 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-4-carbonyl]amino]acetate is sourced from PubChem (CID 26324181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).