ethyl 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxylate

C16H26N2O2S — CID 51078856

IUPACethyl 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2csc(C(C)(C)C)n2)CC1
InChIInChI=1S/C16H26N2O2S/c1-5-20-14(19)12-6-8-18(9-7-12)10-13-11-21-15(17-13)16(2,3)4/h11-12H,5-10H2,1-4H3
InChIKeyNKAQIGANEMTFPR-UHFFFAOYSA-N
MW310.46 g/mol
LogP3.22
Rot. Bonds4

About ethyl 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxylate

ethyl 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxylate (PubChem CID 51078856) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is ethyl 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxylate
PubChem CID51078856
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Nameethyl 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2csc(C(C)(C)C)n2)CC1
InChIInChI=1S/C16H26N2O2S/c1-5-20-14(19)12-6-8-18(9-7-12)10-13-11-21-15(17-13)16(2,3)4/h11-12H,5-10H2,1-4H3
InChIKeyNKAQIGANEMTFPR-UHFFFAOYSA-N
XLogP3.22
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxylate (CID 51078856) is ethyl 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(Cc2csc(C(C)(C)C)n2)CC1.
What is the InChIKey of ethyl 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxylate?
The InChIKey is NKAQIGANEMTFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-5-20-14(19)12-6-8-18(9-7-12)10-13-11-21-15(17-13)16(2,3)4/h11-12H,5-10H2,1-4H3.
What are the key properties of ethyl 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxylate?
ethyl 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxylate has a molecular weight of 310.46 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 51078856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).