ethyl 2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate

C21H25N3O7S2 — CID 55333774

IUPACethyl 2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)n1
InChIInChI=1S/C21H25N3O7S2/c1-2-29-20(26)16-13-32-21(22-16)23-19(25)14-6-8-24(9-7-14)33(27,28)15-4-5-17-18(12-15)31-11-3-10-30-17/h4-5,12-14H,2-3,6-11H2,1H3,(H,22,23,25)
InChIKeyJJJKGDKNMMOOMC-UHFFFAOYSA-N
MW495.58 g/mol
LogP2.52
Rot. Bonds6

About ethyl 2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate

ethyl 2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 55333774) has the molecular formula C21H25N3O7S2 and a molecular weight of 495.58 g/mol. Its IUPAC name is ethyl 2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID55333774
Molecular FormulaC21H25N3O7S2
Molecular Weight495.58 g/mol
Exact Mass495.11
IUPAC Nameethyl 2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)n1
InChIInChI=1S/C21H25N3O7S2/c1-2-29-20(26)16-13-32-21(22-16)23-19(25)14-6-8-24(9-7-14)33(27,28)15-4-5-17-18(12-15)31-11-3-10-30-17/h4-5,12-14H,2-3,6-11H2,1H3,(H,22,23,25)
InChIKeyJJJKGDKNMMOOMC-UHFFFAOYSA-N
XLogP2.52
TPSA124.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate (CID 55333774) is ethyl 2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)n1.
What is the InChIKey of ethyl 2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is JJJKGDKNMMOOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O7S2/c1-2-29-20(26)16-13-32-21(22-16)23-19(25)14-6-8-24(9-7-14)33(27,28)15-4-5-17-18(12-15)31-11-3-10-30-17/h4-5,12-14H,2-3,6-11H2,1H3,(H,22,23,25).
What are the key properties of ethyl 2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate?
ethyl 2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 495.58 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 55333774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).