ethyl 2-[[3-[2-(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl-prop-2-enylamino]acetate

C25H35N3O3S — CID 10139270

IUPACethyl 2-[[3-[2-(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OCC)Cc1cccc(OCCc2nc(N3CCCCC3)sc2C)c1
InChIInChI=1S/C25H35N3O3S/c1-4-13-27(19-24(29)30-5-2)18-21-10-9-11-22(17-21)31-16-12-23-20(3)32-25(26-23)28-14-7-6-8-15-28/h4,9-11,17H,1,5-8,12-16,18-19H2,2-3H3
InChIKeyNERBFASLCQKSSW-UHFFFAOYSA-N
MW457.64 g/mol
LogP4.61
Rot. Bonds12

About ethyl 2-[[3-[2-(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl-prop-2-enylamino]acetate

ethyl 2-[[3-[2-(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl-prop-2-enylamino]acetate (PubChem CID 10139270) has the molecular formula C25H35N3O3S and a molecular weight of 457.64 g/mol. Its IUPAC name is ethyl 2-[[3-[2-(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl-prop-2-enylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-[2-(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl-prop-2-enylamino]acetate
PubChem CID10139270
Molecular FormulaC25H35N3O3S
Molecular Weight457.64 g/mol
Exact Mass457.24
IUPAC Nameethyl 2-[[3-[2-(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OCC)Cc1cccc(OCCc2nc(N3CCCCC3)sc2C)c1
InChIInChI=1S/C25H35N3O3S/c1-4-13-27(19-24(29)30-5-2)18-21-10-9-11-22(17-21)31-16-12-23-20(3)32-25(26-23)28-14-7-6-8-15-28/h4,9-11,17H,1,5-8,12-16,18-19H2,2-3H3
InChIKeyNERBFASLCQKSSW-UHFFFAOYSA-N
XLogP4.61
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.64
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-[2-[2-[6-(diethylamino)-3-pyridinyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-prop-2-enylamino]acetic acid
CID 10277376
N-cyclohexyl-2-hydroxy-2-[3-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]acetamide
CID 173166857
ethyl 2-[benzyl-[[3-(3-phenothiazin-10-ylpropoxy)phenyl]methyl]amino]acetate
CID 140519923
ethyl 2-[dimethylsulfamoyl-[[3-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetate
CID 69361063
ethyl 2-[(4,6-diamino-1,3,5-triazin-2-yl)methyl-prop-2-enylamino]acetate
CID 79047847
ethyl 2-[(2-oxo-2-pyrrolidin-1-ylethyl)-prop-2-enylamino]acetate
CID 78979118
ethyl 2-[(1-ethylimidazol-2-yl)methyl-prop-2-enylamino]acetate
CID 78990097
ethyl 2-[2-(4-methoxyphenyl)ethyl-prop-2-enylamino]acetate
CID 78977811
ethyl 2-[prop-2-enyl(1,3-thiazol-4-ylmethyl)amino]acetate
CID 78925765
methyl 2-[benzyl(prop-2-enyl)amino]acetate
CID 10798914
ethyl 2-[(2-bromo-5-fluorophenyl)methyl-prop-2-enylamino]acetate
CID 78942093
ethyl 2-[(3-bromothiophen-2-yl)methyl-prop-2-enylamino]acetate
CID 78977546

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[2-(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl-prop-2-enylamino]acetate?
The IUPAC name of ethyl 2-[[3-[2-(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl-prop-2-enylamino]acetate (CID 10139270) is ethyl 2-[[3-[2-(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl-prop-2-enylamino]acetate.
What is the SMILES notation for ethyl 2-[[3-[2-(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl-prop-2-enylamino]acetate?
The canonical SMILES for ethyl 2-[[3-[2-(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl-prop-2-enylamino]acetate is C=CCN(CC(=O)OCC)Cc1cccc(OCCc2nc(N3CCCCC3)sc2C)c1.
What is the InChIKey of ethyl 2-[[3-[2-(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl-prop-2-enylamino]acetate?
The InChIKey is NERBFASLCQKSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3S/c1-4-13-27(19-24(29)30-5-2)18-21-10-9-11-22(17-21)31-16-12-23-20(3)32-25(26-23)28-14-7-6-8-15-28/h4,9-11,17H,1,5-8,12-16,18-19H2,2-3H3.
What are the key properties of ethyl 2-[[3-[2-(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl-prop-2-enylamino]acetate?
ethyl 2-[[3-[2-(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl-prop-2-enylamino]acetate has a molecular weight of 457.64 g/mol, XLogP of 4.61, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[2-(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl-prop-2-enylamino]acetate is sourced from PubChem (CID 10139270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).