2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N,N-bis(thiophen-2-ylmethyl)acetamide

C21H20N2O4S2 — CID 60606007

IUPAC2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N,N-bis(thiophen-2-ylmethyl)acetamide
SMILESC/C(=N/OCC(=O)N(Cc1cccs1)Cc1cccs1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H20N2O4S2/c1-15(16-6-7-19-20(10-16)26-14-25-19)22-27-13-21(24)23(11-17-4-2-8-28-17)12-18-5-3-9-29-18/h2-10H,11-14H2,1H3/b22-15-
InChIKeyJPASFAQBPHYFGA-JCMHNJIXSA-N
MW428.54 g/mol
LogP4.51
Rot. Bonds8

About 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N,N-bis(thiophen-2-ylmethyl)acetamide

2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N,N-bis(thiophen-2-ylmethyl)acetamide (PubChem CID 60606007) has the molecular formula C21H20N2O4S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N,N-bis(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N,N-bis(thiophen-2-ylmethyl)acetamide
PubChem CID60606007
Molecular FormulaC21H20N2O4S2
Molecular Weight428.54 g/mol
Exact Mass428.09
IUPAC Name2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N,N-bis(thiophen-2-ylmethyl)acetamide
SMILESC/C(=N/OCC(=O)N(Cc1cccs1)Cc1cccs1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H20N2O4S2/c1-15(16-6-7-19-20(10-16)26-14-25-19)22-27-13-21(24)23(11-17-4-2-8-28-17)12-18-5-3-9-29-18/h2-10H,11-14H2,1H3/b22-15-
InChIKeyJPASFAQBPHYFGA-JCMHNJIXSA-N
XLogP4.51
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

2-[1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-benzyl-N-(furan-2-ylmethyl)acetamide
CID 76878445
2-(1,3-benzodioxol-5-yloxy)-N-ethyl-N-(thiophen-2-ylmethyl)acetamide
CID 67516345
[2-(dimethylamino)-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 8537840
[2-[bis(thiophen-2-ylmethyl)amino]-2-oxoethyl] acetate
CID 134567543
2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-pentan-3-ylacetamide
CID 60605268
2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-(3-phenylpropyl)acetamide
CID 60605299
2-[acetyl(cyclopropyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-2-ylmethyl)acetamide
CID 4164485
N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 95287975
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 41295198
4-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]benzamide
CID 9207174
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propan-2-ylnaphthalene-2-carboxamide
CID 4188011
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide
CID 42776366

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N,N-bis(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N,N-bis(thiophen-2-ylmethyl)acetamide (CID 60606007) is 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N,N-bis(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N,N-bis(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N,N-bis(thiophen-2-ylmethyl)acetamide is C/C(=N/OCC(=O)N(Cc1cccs1)Cc1cccs1)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N,N-bis(thiophen-2-ylmethyl)acetamide?
The InChIKey is JPASFAQBPHYFGA-JCMHNJIXSA-N. The full InChI is InChI=1S/C21H20N2O4S2/c1-15(16-6-7-19-20(10-16)26-14-25-19)22-27-13-21(24)23(11-17-4-2-8-28-17)12-18-5-3-9-29-18/h2-10H,11-14H2,1H3/b22-15-.
What are the key properties of 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N,N-bis(thiophen-2-ylmethyl)acetamide?
2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N,N-bis(thiophen-2-ylmethyl)acetamide has a molecular weight of 428.54 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N,N-bis(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 60606007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).