ethyl 2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]amino]acetate

C21H25N3O5S — CID 4596779

IUPACethyl 2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCC(c2nc(-c3ccc4c(c3)OCCO4)cs2)CC1
InChIInChI=1S/C21H25N3O5S/c1-2-27-19(25)12-22-21(26)24-7-5-14(6-8-24)20-23-16(13-30-20)15-3-4-17-18(11-15)29-10-9-28-17/h3-4,11,13-14H,2,5-10,12H2,1H3,(H,22,26)
InChIKeyLBOZPSIJMIIOOD-UHFFFAOYSA-N
MW431.51 g/mol
LogP3.03
Rot. Bonds5

About ethyl 2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]amino]acetate

ethyl 2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]amino]acetate (PubChem CID 4596779) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is ethyl 2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]amino]acetate
PubChem CID4596779
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Nameethyl 2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCC(c2nc(-c3ccc4c(c3)OCCO4)cs2)CC1
InChIInChI=1S/C21H25N3O5S/c1-2-27-19(25)12-22-21(26)24-7-5-14(6-8-24)20-23-16(13-30-20)15-3-4-17-18(11-15)29-10-9-28-17/h3-4,11,13-14H,2,5-10,12H2,1H3,(H,22,26)
InChIKeyLBOZPSIJMIIOOD-UHFFFAOYSA-N
XLogP3.03
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]amino]acetate with MolForge

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Related Compounds

methyl 2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]amino]-3-methylbutanoate
CID 3705753
[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-[3-ethoxy-5-(trifluoromethyl)-2-pyridinyl]methanone
CID 3833951
[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-1H-pyrrol-3-yl]methanone
CID 154549481
3-(4-chlorophenyl)sulfonyl-1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]propan-1-one
CID 3860145
N-(3-chloro-2-methylphenyl)-4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carbothioamide
CID 3715311
ethyl 2-[[4-[4-[(2-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]amino]acetate
CID 59210159
ethyl 2-[[4-[4-[[2-(4-ethylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]amino]acetate
CID 59209605
3-[2-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]sulfanyl-1-phenylpyrrolidine-2,5-dione
CID 5160766
1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 3595042
[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone
CID 3688431
4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-1-carbothioamide
CID 3823421
N-[2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2,2-dimethylpropanamide
CID 17482470

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]amino]acetate (CID 4596779) is ethyl 2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]amino]acetate is CCOC(=O)CNC(=O)N1CCC(c2nc(-c3ccc4c(c3)OCCO4)cs2)CC1.
What is the InChIKey of ethyl 2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]amino]acetate?
The InChIKey is LBOZPSIJMIIOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-2-27-19(25)12-22-21(26)24-7-5-14(6-8-24)20-23-16(13-30-20)15-3-4-17-18(11-15)29-10-9-28-17/h3-4,11,13-14H,2,5-10,12H2,1H3,(H,22,26).
What are the key properties of ethyl 2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]amino]acetate?
ethyl 2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]amino]acetate has a molecular weight of 431.51 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]amino]acetate is sourced from PubChem (CID 4596779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).