ethyl 4-(3-aminophenyl)-3-(1,3-thiazol-2-yl)piperidine-4-carboxylate

C17H21N3O2S — CID 67236646

IUPACethyl 4-(3-aminophenyl)-3-(1,3-thiazol-2-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(c2cccc(N)c2)CCNCC1c1nccs1
InChIInChI=1S/C17H21N3O2S/c1-2-22-16(21)17(12-4-3-5-13(18)10-12)6-7-19-11-14(17)15-20-8-9-23-15/h3-5,8-10,14,19H,2,6-7,11,18H2,1H3
InChIKeyLVTUPFKBLQWSSS-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.30
Rot. Bonds4

About ethyl 4-(3-aminophenyl)-3-(1,3-thiazol-2-yl)piperidine-4-carboxylate

ethyl 4-(3-aminophenyl)-3-(1,3-thiazol-2-yl)piperidine-4-carboxylate (PubChem CID 67236646) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is ethyl 4-(3-aminophenyl)-3-(1,3-thiazol-2-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-aminophenyl)-3-(1,3-thiazol-2-yl)piperidine-4-carboxylate
PubChem CID67236646
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Nameethyl 4-(3-aminophenyl)-3-(1,3-thiazol-2-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(c2cccc(N)c2)CCNCC1c1nccs1
InChIInChI=1S/C17H21N3O2S/c1-2-22-16(21)17(12-4-3-5-13(18)10-12)6-7-19-11-14(17)15-20-8-9-23-15/h3-5,8-10,14,19H,2,6-7,11,18H2,1H3
InChIKeyLVTUPFKBLQWSSS-UHFFFAOYSA-N
XLogP2.30
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.30
H-Bond Donors ≤ 52
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 4-(3-aminophenyl)-3-(1,3-thiazol-2-yl)piperidine-4-carboxylate?
The IUPAC name of ethyl 4-(3-aminophenyl)-3-(1,3-thiazol-2-yl)piperidine-4-carboxylate (CID 67236646) is ethyl 4-(3-aminophenyl)-3-(1,3-thiazol-2-yl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-(3-aminophenyl)-3-(1,3-thiazol-2-yl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-(3-aminophenyl)-3-(1,3-thiazol-2-yl)piperidine-4-carboxylate is CCOC(=O)C1(c2cccc(N)c2)CCNCC1c1nccs1.
What is the InChIKey of ethyl 4-(3-aminophenyl)-3-(1,3-thiazol-2-yl)piperidine-4-carboxylate?
The InChIKey is LVTUPFKBLQWSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-2-22-16(21)17(12-4-3-5-13(18)10-12)6-7-19-11-14(17)15-20-8-9-23-15/h3-5,8-10,14,19H,2,6-7,11,18H2,1H3.
What are the key properties of ethyl 4-(3-aminophenyl)-3-(1,3-thiazol-2-yl)piperidine-4-carboxylate?
ethyl 4-(3-aminophenyl)-3-(1,3-thiazol-2-yl)piperidine-4-carboxylate has a molecular weight of 331.44 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-aminophenyl)-3-(1,3-thiazol-2-yl)piperidine-4-carboxylate is sourced from PubChem (CID 67236646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).