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

C21H23N5O5 — CID 131741639

IUPACtert-butyl N-[6-[[(E)-[(2-methyl-5-oxo-1,2,4-oxadiazol-3-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
SMILESCn1oc(=O)nc1/C(=N/OCc1cccc(NC(=O)OC(C)(C)C)n1)c1ccccc1
InChIInChI=1S/C21H23N5O5/c1-21(2,3)30-19(27)23-16-12-8-11-15(22-16)13-29-25-17(14-9-6-5-7-10-14)18-24-20(28)31-26(18)4/h5-12H,13H2,1-4H3,(H,22,23,27)/b25-17+
InChIKeyBBHQLXDBYDZTFB-KOEQRZSOSA-N
MW425.45 g/mol
LogP3.08
Rot. Bonds6

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

tert-butyl N-[6-[[(E)-[(2-methyl-5-oxo-1,2,4-oxadiazol-3-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate (PubChem CID 131741639) has the molecular formula C21H23N5O5 and a molecular weight of 425.45 g/mol. Its IUPAC name is tert-butyl N-[6-[[(E)-[(2-methyl-5-oxo-1,2,4-oxadiazol-3-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[[(E)-[(2-methyl-5-oxo-1,2,4-oxadiazol-3-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
PubChem CID131741639
Molecular FormulaC21H23N5O5
Molecular Weight425.45 g/mol
Exact Mass425.17
IUPAC Nametert-butyl N-[6-[[(E)-[(2-methyl-5-oxo-1,2,4-oxadiazol-3-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
SMILESCn1oc(=O)nc1/C(=N/OCc1cccc(NC(=O)OC(C)(C)C)n1)c1ccccc1
InChIInChI=1S/C21H23N5O5/c1-21(2,3)30-19(27)23-16-12-8-11-15(22-16)13-29-25-17(14-9-6-5-7-10-14)18-24-20(28)31-26(18)4/h5-12H,13H2,1-4H3,(H,22,23,27)/b25-17+
InChIKeyBBHQLXDBYDZTFB-KOEQRZSOSA-N
XLogP3.08
TPSA120.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 53.08
H-Bond Donors ≤ 51
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'}

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Launch Full Analysis

Related Compounds

tert-butyl N-[6-[[[(4-methyl-5-oxo-1,2,4-oxadiazol-3-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
CID 123503654
2-(1,3-dioxan-2-yl)propan-2-yl N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
CID 89272891
tert-butyl N-[6-[[(E)-[2-(hydroxyamino)-2-methylimino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
CID 137071321
(4-methyloxan-4-yl) N-[6-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
CID 123423572
(1-ethoxycyclopropyl) N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
CID 89272899
tert-butyl N-[6-[[[2-(1-methyltetrazol-5-yl)phenyl]methylideneamino]oxymethyl]-2-pyridinyl]carbamate
CID 173494818
3-methoxy-2-methyl-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]propanamide
CID 89272926
(2E)-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]-2-propoxyiminopropanamide
CID 58567422
5-methoxy-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]pentanamide
CID 89272878
5-fluoro-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]-1,3-dioxane-2-carboxamide
CID 89272898
tert-butyl N-[6-(2-hydroxyethyl)-2-pyridinyl]carbamate
CID 22347558
tert-butyl N-[6-[(dimethylamino)methyl]-2-pyridinyl]carbamate
CID 178156276

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[[(E)-[(2-methyl-5-oxo-1,2,4-oxadiazol-3-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[6-[[(E)-[(2-methyl-5-oxo-1,2,4-oxadiazol-3-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate (CID 131741639) is tert-butyl N-[6-[[(E)-[(2-methyl-5-oxo-1,2,4-oxadiazol-3-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[[(E)-[(2-methyl-5-oxo-1,2,4-oxadiazol-3-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[[(E)-[(2-methyl-5-oxo-1,2,4-oxadiazol-3-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate is Cn1oc(=O)nc1/C(=N/OCc1cccc(NC(=O)OC(C)(C)C)n1)c1ccccc1.
What is the InChIKey of tert-butyl N-[6-[[(E)-[(2-methyl-5-oxo-1,2,4-oxadiazol-3-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate?
The InChIKey is BBHQLXDBYDZTFB-KOEQRZSOSA-N. The full InChI is InChI=1S/C21H23N5O5/c1-21(2,3)30-19(27)23-16-12-8-11-15(22-16)13-29-25-17(14-9-6-5-7-10-14)18-24-20(28)31-26(18)4/h5-12H,13H2,1-4H3,(H,22,23,27)/b25-17+.
What are the key properties of tert-butyl N-[6-[[(E)-[(2-methyl-5-oxo-1,2,4-oxadiazol-3-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate?
tert-butyl N-[6-[[(E)-[(2-methyl-5-oxo-1,2,4-oxadiazol-3-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate has a molecular weight of 425.45 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[[(E)-[(2-methyl-5-oxo-1,2,4-oxadiazol-3-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 131741639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).