ethyl 4-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate

C17H21N3O4S — CID 47037417

IUPACethyl 4-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2nc(-c3ccc(O)c(O)c3)cs2)CC1
InChIInChI=1S/C17H21N3O4S/c1-2-24-17(23)20-7-5-12(6-8-20)18-16-19-13(10-25-16)11-3-4-14(21)15(22)9-11/h3-4,9-10,12,21-22H,2,5-8H2,1H3,(H,18,19)
InChIKeyFVLYEWFIMXQIKZ-UHFFFAOYSA-N
MW363.44 g/mol
LogP3.25
Rot. Bonds4

About ethyl 4-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate

ethyl 4-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate (PubChem CID 47037417) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is ethyl 4-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate
PubChem CID47037417
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Nameethyl 4-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2nc(-c3ccc(O)c(O)c3)cs2)CC1
InChIInChI=1S/C17H21N3O4S/c1-2-24-17(23)20-7-5-12(6-8-20)18-16-19-13(10-25-16)11-3-4-14(21)15(22)9-11/h3-4,9-10,12,21-22H,2,5-8H2,1H3,(H,18,19)
InChIKeyFVLYEWFIMXQIKZ-UHFFFAOYSA-N
XLogP3.25
TPSA94.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[2-(6-Methyl-pyridin-2-ylamino)-thiazol-4-yl]-benzene-1,2-diol
CID 751859
3-acetamido-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]propanamide
CID 24818334
2-Benzyl-1-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]guanidine;hydrochloride
CID 49860979
4-(2-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-1,3-thiazol-4-yl)phenol
CID 1299402
4-[2-(Benzylamino)-1,3-thiazol-4-yl]benzene-1,2-diol
CID 1075900
4-[2-[[3-(Trifluoromethyl)phenyl]methylamino]-1,3-thiazol-4-yl]benzene-1,2-diol
CID 142727009
4-[2-[[2-(Trifluoromethyl)phenyl]methylamino]-1,3-thiazol-4-yl]benzene-1,2-diol
CID 142727013
Benzyl 3-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]pyrrolidine-1-carboxylate
CID 137651128
benzyl N-[3-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]carbamate
CID 137658851
4-[2-[[4-(Trifluoromethyl)phenyl]methylamino]-1,3-thiazol-4-yl]benzene-1,2-diol
CID 142727015
Ethyl 2-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetate
CID 13177584
2-Aminoethanol;2-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid
CID 13177628

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate (CID 47037417) is ethyl 4-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2nc(-c3ccc(O)c(O)c3)cs2)CC1.
What is the InChIKey of ethyl 4-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is FVLYEWFIMXQIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-2-24-17(23)20-7-5-12(6-8-20)18-16-19-13(10-25-16)11-3-4-14(21)15(22)9-11/h3-4,9-10,12,21-22H,2,5-8H2,1H3,(H,18,19).
What are the key properties of ethyl 4-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 363.44 g/mol, XLogP of 3.25, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 47037417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).