tert-butyl N-(2-cyclohexylethyl)-N-[6-[[(Z)-[(4-methyl-5-oxo-1,2,4-oxadiazol-3-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate

C29H37N5O5 — CID 140660332

IUPACtert-butyl N-(2-cyclohexylethyl)-N-[6-[[(Z)-[(4-methyl-5-oxo-1,2,4-oxadiazol-3-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
SMILESCn1c(/C(=N\OCc2cccc(N(CCC3CCCCC3)C(=O)OC(C)(C)C)n2)c2ccccc2)noc1=O
InChIInChI=1S/C29H37N5O5/c1-29(2,3)38-28(36)34(19-18-21-12-7-5-8-13-21)24-17-11-16-23(30-24)20-37-31-25(22-14-9-6-10-15-22)26-32-39-27(35)33(26)4/h6,9-11,14-17,21H,5,7-8,12-13,18-20H2,1-4H3/b31-25-
InChIKeyJPXFNLYEQJCJFY-GDWJVWIDSA-N
MW535.65 g/mol
LogP5.45
Rot. Bonds9

About tert-butyl N-(2-cyclohexylethyl)-N-[6-[[(Z)-[(4-methyl-5-oxo-1,2,4-oxadiazol-3-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate

tert-butyl N-(2-cyclohexylethyl)-N-[6-[[(Z)-[(4-methyl-5-oxo-1,2,4-oxadiazol-3-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate (PubChem CID 140660332) has the molecular formula C29H37N5O5 and a molecular weight of 535.65 g/mol. Its IUPAC name is tert-butyl N-(2-cyclohexylethyl)-N-[6-[[(Z)-[(4-methyl-5-oxo-1,2,4-oxadiazol-3-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-cyclohexylethyl)-N-[6-[[(Z)-[(4-methyl-5-oxo-1,2,4-oxadiazol-3-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
PubChem CID140660332
Molecular FormulaC29H37N5O5
Molecular Weight535.65 g/mol
Exact Mass535.28
IUPAC Nametert-butyl N-(2-cyclohexylethyl)-N-[6-[[(Z)-[(4-methyl-5-oxo-1,2,4-oxadiazol-3-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
SMILESCn1c(/C(=N\OCc2cccc(N(CCC3CCCCC3)C(=O)OC(C)(C)C)n2)c2ccccc2)noc1=O
InChIInChI=1S/C29H37N5O5/c1-29(2,3)38-28(36)34(19-18-21-12-7-5-8-13-21)24-17-11-16-23(30-24)20-37-31-25(22-14-9-6-10-15-22)26-32-39-27(35)33(26)4/h6,9-11,14-17,21H,5,7-8,12-13,18-20H2,1-4H3/b31-25-
InChIKeyJPXFNLYEQJCJFY-GDWJVWIDSA-N
XLogP5.45
TPSA112.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.65
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-(2-cyclohexylethyl)-N-[6-[[(Z)-[(4-methyl-5-oxo-1,2,4-oxadiazol-3-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

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4-[[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]methyl]piperidine-1-carboxylic acid
CID 90994258
tert-butyl N-[6-(2-azidoethyl)-2-pyridinyl]-N-(2-pyridin-2-ylethyl)carbamate
CID 58230701
tert-butyl N-(6-ethyl-2-pyridinyl)-N-methylcarbamate
CID 58695834
tert-butyl 3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate
CID 59414886
but-3-ynyl-[6-[[(Z)-[2-(methylamino)-2-oxo-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamic acid
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CID 89272897
N-(2-cyclopentylethyl)-N-phenylacetamide
CID 57298515
tert-butyl N-benzoyl-N-[6-(bromomethyl)-2-pyridinyl]carbamate;tert-butyl N-benzoyl-N-(6-methyl-2-pyridinyl)carbamate
CID 161252198
[6-(bromomethyl)-2-pyridinyl]-(2-cyclohexyl-3,3-dimethylbutyl)carbamic acid
CID 67189605
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CID 102540832

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-cyclohexylethyl)-N-[6-[[(Z)-[(4-methyl-5-oxo-1,2,4-oxadiazol-3-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-(2-cyclohexylethyl)-N-[6-[[(Z)-[(4-methyl-5-oxo-1,2,4-oxadiazol-3-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate (CID 140660332) is tert-butyl N-(2-cyclohexylethyl)-N-[6-[[(Z)-[(4-methyl-5-oxo-1,2,4-oxadiazol-3-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-(2-cyclohexylethyl)-N-[6-[[(Z)-[(4-methyl-5-oxo-1,2,4-oxadiazol-3-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-(2-cyclohexylethyl)-N-[6-[[(Z)-[(4-methyl-5-oxo-1,2,4-oxadiazol-3-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate is Cn1c(/C(=N\OCc2cccc(N(CCC3CCCCC3)C(=O)OC(C)(C)C)n2)c2ccccc2)noc1=O.
What is the InChIKey of tert-butyl N-(2-cyclohexylethyl)-N-[6-[[(Z)-[(4-methyl-5-oxo-1,2,4-oxadiazol-3-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate?
The InChIKey is JPXFNLYEQJCJFY-GDWJVWIDSA-N. The full InChI is InChI=1S/C29H37N5O5/c1-29(2,3)38-28(36)34(19-18-21-12-7-5-8-13-21)24-17-11-16-23(30-24)20-37-31-25(22-14-9-6-10-15-22)26-32-39-27(35)33(26)4/h6,9-11,14-17,21H,5,7-8,12-13,18-20H2,1-4H3/b31-25-.
What are the key properties of tert-butyl N-(2-cyclohexylethyl)-N-[6-[[(Z)-[(4-methyl-5-oxo-1,2,4-oxadiazol-3-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate?
tert-butyl N-(2-cyclohexylethyl)-N-[6-[[(Z)-[(4-methyl-5-oxo-1,2,4-oxadiazol-3-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate has a molecular weight of 535.65 g/mol, XLogP of 5.45, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-cyclohexylethyl)-N-[6-[[(Z)-[(4-methyl-5-oxo-1,2,4-oxadiazol-3-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 140660332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).