ethyl 1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidine-4-carboxylate

C20H24N2O4S — CID 46907687

IUPACethyl 1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncc(-c3ccc4c(c3)OCCCO4)s2)CC1
InChIInChI=1S/C20H24N2O4S/c1-2-24-19(23)14-6-8-22(9-7-14)20-21-13-18(27-20)15-4-5-16-17(12-15)26-11-3-10-25-16/h4-5,12-14H,2-3,6-11H2,1H3
InChIKeyBVFPYUSMZMSWNL-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.75
Rot. Bonds4

About ethyl 1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidine-4-carboxylate

ethyl 1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidine-4-carboxylate (PubChem CID 46907687) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is ethyl 1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidine-4-carboxylate
PubChem CID46907687
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Nameethyl 1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncc(-c3ccc4c(c3)OCCCO4)s2)CC1
InChIInChI=1S/C20H24N2O4S/c1-2-24-19(23)14-6-8-22(9-7-14)20-21-13-18(27-20)15-4-5-16-17(12-15)26-11-3-10-25-16/h4-5,12-14H,2-3,6-11H2,1H3
InChIKeyBVFPYUSMZMSWNL-UHFFFAOYSA-N
XLogP3.75
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidine-4-carboxylate with MolForge

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Related Compounds

1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 46907698
1-[5-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 46907748
ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 1075972
1-[5-[3-(dimethylamino)phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 46907664
ethyl 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
CID 23289769
ethyl 1-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carbonyl]piperidine-4-carboxylate
CID 90611218
ethyl 1-(6-aminopyrimidin-4-yl)piperidine-4-carboxylate
CID 115612188
ethyl 1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxylate
CID 133365960
ethyl 1-(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)piperidine-4-carboxylate
CID 30756005
1-[5-(3-fluorophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 46907745
ethyl 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperidine-3-carboxylate
CID 171989237
1-[5-(3-methylsulfanylphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 67452061

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidine-4-carboxylate (CID 46907687) is ethyl 1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncc(-c3ccc4c(c3)OCCCO4)s2)CC1.
What is the InChIKey of ethyl 1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidine-4-carboxylate?
The InChIKey is BVFPYUSMZMSWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-2-24-19(23)14-6-8-22(9-7-14)20-21-13-18(27-20)15-4-5-16-17(12-15)26-11-3-10-25-16/h4-5,12-14H,2-3,6-11H2,1H3.
What are the key properties of ethyl 1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidine-4-carboxylate?
ethyl 1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidine-4-carboxylate has a molecular weight of 388.49 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 46907687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).