ethyl 2-[4-[5-(4-aminophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]acetate

C18H23N3O2S — CID 66610149

IUPACethyl 2-[4-[5-(4-aminophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(c2ncc(-c3ccc(N)cc3)s2)CC1
InChIInChI=1S/C18H23N3O2S/c1-2-23-17(22)12-21-9-7-14(8-10-21)18-20-11-16(24-18)13-3-5-15(19)6-4-13/h3-6,11,14H,2,7-10,12,19H2,1H3
InChIKeyORLCXKULUBHQHB-UHFFFAOYSA-N
MW345.47 g/mol
LogP3.13
Rot. Bonds5

About ethyl 2-[4-[5-(4-aminophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]acetate

ethyl 2-[4-[5-(4-aminophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]acetate (PubChem CID 66610149) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is ethyl 2-[4-[5-(4-aminophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[5-(4-aminophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]acetate
PubChem CID66610149
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Nameethyl 2-[4-[5-(4-aminophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(c2ncc(-c3ccc(N)cc3)s2)CC1
InChIInChI=1S/C18H23N3O2S/c1-2-23-17(22)12-21-9-7-14(8-10-21)18-20-11-16(24-18)13-3-5-15(19)6-4-13/h3-6,11,14H,2,7-10,12,19H2,1H3
InChIKeyORLCXKULUBHQHB-UHFFFAOYSA-N
XLogP3.13
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[5-(4-aminophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[5-(4-aminophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]acetate (CID 66610149) is ethyl 2-[4-[5-(4-aminophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[5-(4-aminophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[5-(4-aminophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]acetate is CCOC(=O)CN1CCC(c2ncc(-c3ccc(N)cc3)s2)CC1.
What is the InChIKey of ethyl 2-[4-[5-(4-aminophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]acetate?
The InChIKey is ORLCXKULUBHQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-2-23-17(22)12-21-9-7-14(8-10-21)18-20-11-16(24-18)13-3-5-15(19)6-4-13/h3-6,11,14H,2,7-10,12,19H2,1H3.
What are the key properties of ethyl 2-[4-[5-(4-aminophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]acetate?
ethyl 2-[4-[5-(4-aminophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]acetate has a molecular weight of 345.47 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[5-(4-aminophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]acetate is sourced from PubChem (CID 66610149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).