ethyl 2-[4-[2-[4-(ethoxyiminomethyl)phenoxy]ethyl]piperidin-1-yl]-1,3-thiazole-4-carboxylate

C22H29N3O4S — CID 5273126

IUPACethyl 2-[4-[2-[4-(ethoxyiminomethyl)phenoxy]ethyl]piperidin-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCON=Cc1ccc(OCCC2CCN(c3nc(C(=O)OCC)cs3)CC2)cc1
InChIInChI=1S/C22H29N3O4S/c1-3-27-21(26)20-16-30-22(24-20)25-12-9-17(10-13-25)11-14-28-19-7-5-18(6-8-19)15-23-29-4-2/h5-8,15-17H,3-4,9-14H2,1-2H3
InChIKeyKCRBSPYYGJVEDG-UHFFFAOYSA-N
MW431.56 g/mol
LogP4.38
Rot. Bonds10

About ethyl 2-[4-[2-[4-(ethoxyiminomethyl)phenoxy]ethyl]piperidin-1-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[4-[2-[4-(ethoxyiminomethyl)phenoxy]ethyl]piperidin-1-yl]-1,3-thiazole-4-carboxylate (PubChem CID 5273126) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is ethyl 2-[4-[2-[4-(ethoxyiminomethyl)phenoxy]ethyl]piperidin-1-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[2-[4-(ethoxyiminomethyl)phenoxy]ethyl]piperidin-1-yl]-1,3-thiazole-4-carboxylate
PubChem CID5273126
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Nameethyl 2-[4-[2-[4-(ethoxyiminomethyl)phenoxy]ethyl]piperidin-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCON=Cc1ccc(OCCC2CCN(c3nc(C(=O)OCC)cs3)CC2)cc1
InChIInChI=1S/C22H29N3O4S/c1-3-27-21(26)20-16-30-22(24-20)25-12-9-17(10-13-25)11-14-28-19-7-5-18(6-8-19)15-23-29-4-2/h5-8,15-17H,3-4,9-14H2,1-2H3
InChIKeyKCRBSPYYGJVEDG-UHFFFAOYSA-N
XLogP4.38
TPSA73.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-[4-[(E)-ethoxyiminomethyl]phenoxy]ethyl]piperidin-1-yl]-1,3-thiazole-4-carboxylic acid
CID 22024305
ethyl 4-[2-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]ethoxy]benzoate
CID 142759936
(E)-N-ethoxy-1-[4-[2-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]ethoxy]phenyl]methanimine
CID 11820832
(E)-1-[4-[2-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperidin-4-yl]ethoxy]phenyl]-N-ethoxymethanimine
CID 11820838
ethyl 2-(4-methylpiperidin-1-yl)-1,3-thiazole-4-carboxylate
CID 112732132
ethyl 4-[2-[1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl]ethoxy]benzoate
CID 142759915
ethyl 2-(4-ethylazepan-1-yl)-1,3-thiazole-4-carboxylate
CID 80569559
(E)-N-ethoxy-1-[4-[2-(1-pyridazin-3-ylpiperidin-4-yl)ethoxy]phenyl]methanimine
CID 11820871
N-methoxy-1-[4-[2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]ethoxy]phenyl]methanimine
CID 87905257
(E)-N-ethoxy-1-[4-[2-[1-(6-phenylpyridazin-3-yl)piperidin-4-yl]ethoxy]phenyl]methanimine
CID 11820876
ethyl 2-(azepan-1-yl)-1,3-thiazole-4-carboxylate
CID 80568096
ethyl 4-[2-[1-(5-bromo-1,3,4-thiadiazol-2-yl)piperidin-4-yl]ethoxy]benzoate
CID 67836442

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-[4-(ethoxyiminomethyl)phenoxy]ethyl]piperidin-1-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[4-[2-[4-(ethoxyiminomethyl)phenoxy]ethyl]piperidin-1-yl]-1,3-thiazole-4-carboxylate (CID 5273126) is ethyl 2-[4-[2-[4-(ethoxyiminomethyl)phenoxy]ethyl]piperidin-1-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[4-[2-[4-(ethoxyiminomethyl)phenoxy]ethyl]piperidin-1-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[4-[2-[4-(ethoxyiminomethyl)phenoxy]ethyl]piperidin-1-yl]-1,3-thiazole-4-carboxylate is CCON=Cc1ccc(OCCC2CCN(c3nc(C(=O)OCC)cs3)CC2)cc1.
What is the InChIKey of ethyl 2-[4-[2-[4-(ethoxyiminomethyl)phenoxy]ethyl]piperidin-1-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is KCRBSPYYGJVEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-3-27-21(26)20-16-30-22(24-20)25-12-9-17(10-13-25)11-14-28-19-7-5-18(6-8-19)15-23-29-4-2/h5-8,15-17H,3-4,9-14H2,1-2H3.
What are the key properties of ethyl 2-[4-[2-[4-(ethoxyiminomethyl)phenoxy]ethyl]piperidin-1-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[4-[2-[4-(ethoxyiminomethyl)phenoxy]ethyl]piperidin-1-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 431.56 g/mol, XLogP of 4.38, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-[4-(ethoxyiminomethyl)phenoxy]ethyl]piperidin-1-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 5273126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).