tert-butyl 4-[6-[5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]thiophen-2-yl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate

C29H36N2O6S — CID 70946045

IUPACtert-butyl 4-[6-[5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]thiophen-2-yl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2OCc3cc(-c4ccc(/C=C/C(=O)N5CCOCC5)s4)ccc3O2)CC1
InChIInChI=1S/C29H36N2O6S/c1-29(2,3)37-28(33)31-12-10-20(11-13-31)27-35-19-22-18-21(4-7-24(22)36-27)25-8-5-23(38-25)6-9-26(32)30-14-16-34-17-15-30/h4-9,18,20,27H,10-17,19H2,1-3H3/b9-6+
InChIKeyWXBQLFOOAJRMJV-RMKNXTFCSA-N
MW540.68 g/mol
LogP5.17
Rot. Bonds4

About tert-butyl 4-[6-[5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]thiophen-2-yl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate

tert-butyl 4-[6-[5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]thiophen-2-yl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate (PubChem CID 70946045) has the molecular formula C29H36N2O6S and a molecular weight of 540.68 g/mol. Its IUPAC name is tert-butyl 4-[6-[5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]thiophen-2-yl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]thiophen-2-yl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate
PubChem CID70946045
Molecular FormulaC29H36N2O6S
Molecular Weight540.68 g/mol
Exact Mass540.23
IUPAC Nametert-butyl 4-[6-[5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]thiophen-2-yl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2OCc3cc(-c4ccc(/C=C/C(=O)N5CCOCC5)s4)ccc3O2)CC1
InChIInChI=1S/C29H36N2O6S/c1-29(2,3)37-28(33)31-12-10-20(11-13-31)27-35-19-22-18-21(4-7-24(22)36-27)25-8-5-23(38-25)6-9-26(32)30-14-16-34-17-15-30/h4-9,18,20,27H,10-17,19H2,1-3H3/b9-6+
InChIKeyWXBQLFOOAJRMJV-RMKNXTFCSA-N
XLogP5.17
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.68
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-[6-[5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]thiophen-2-yl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4H-1,3-benzodioxin-6-yl]pyridine-2-carboxylic acid
CID 70946032
tert-butyl 4-[6-[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2-pyridinyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate
CID 69013164
(E)-1-morpholin-4-yl-3-(5-phenylthiophen-2-yl)prop-2-en-1-one
CID 17432981
tert-butyl 4-(5-pyridazin-4-yl-2,3-dihydro-1-benzofuran-2-yl)piperidine-1-carboxylate
CID 67990213
3-(5-methylthiophen-2-yl)-1-morpholin-4-ylprop-2-en-1-one
CID 76872983
4-[6-[4-(diethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylic acid
CID 90932699
tert-butyl 4-[5-(3-methyl-5-methylsulfonyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate
CID 71115064
tert-butyl 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]piperidine-1-carboxylate
CID 67622141
4-[3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoyl]morpholine-2-carboxamide
CID 78905980
tert-butyl 4-[5-[5-(methylsulfonylmethyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate
CID 67990234
1-bromo-3-methylbenzene;tert-butyl morpholine-4-carboxylate
CID 171499341
tert-butyl 4-[5-[4-(aminomethyl)phenyl]-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate
CID 67990233

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]thiophen-2-yl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]thiophen-2-yl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate (CID 70946045) is tert-butyl 4-[6-[5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]thiophen-2-yl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]thiophen-2-yl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]thiophen-2-yl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C2OCc3cc(-c4ccc(/C=C/C(=O)N5CCOCC5)s4)ccc3O2)CC1.
What is the InChIKey of tert-butyl 4-[6-[5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]thiophen-2-yl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate?
The InChIKey is WXBQLFOOAJRMJV-RMKNXTFCSA-N. The full InChI is InChI=1S/C29H36N2O6S/c1-29(2,3)37-28(33)31-12-10-20(11-13-31)27-35-19-22-18-21(4-7-24(22)36-27)25-8-5-23(38-25)6-9-26(32)30-14-16-34-17-15-30/h4-9,18,20,27H,10-17,19H2,1-3H3/b9-6+.
What are the key properties of tert-butyl 4-[6-[5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]thiophen-2-yl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[6-[5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]thiophen-2-yl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate has a molecular weight of 540.68 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]thiophen-2-yl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 70946045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).