ethyl 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate

C21H28N2O2S — CID 25452708

IUPACethyl 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(CCc2ccccc2)CCN(Cc2cnc(C)s2)CC1
InChIInChI=1S/C21H28N2O2S/c1-3-25-20(24)21(10-9-18-7-5-4-6-8-18)11-13-23(14-12-21)16-19-15-22-17(2)26-19/h4-8,15H,3,9-14,16H2,1-2H3
InChIKeyIQIRNLSHAZKXNP-UHFFFAOYSA-N
MW372.53 g/mol
LogP4.23
Rot. Bonds7

About ethyl 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate

ethyl 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate (PubChem CID 25452708) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is ethyl 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate
PubChem CID25452708
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Nameethyl 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(CCc2ccccc2)CCN(Cc2cnc(C)s2)CC1
InChIInChI=1S/C21H28N2O2S/c1-3-25-20(24)21(10-9-18-7-5-4-6-8-18)11-13-23(14-12-21)16-19-15-22-17(2)26-19/h4-8,15H,3,9-14,16H2,1-2H3
InChIKeyIQIRNLSHAZKXNP-UHFFFAOYSA-N
XLogP4.23
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate (CID 25452708) is ethyl 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate is CCOC(=O)C1(CCc2ccccc2)CCN(Cc2cnc(C)s2)CC1.
What is the InChIKey of ethyl 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate?
The InChIKey is IQIRNLSHAZKXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-3-25-20(24)21(10-9-18-7-5-4-6-8-18)11-13-23(14-12-21)16-19-15-22-17(2)26-19/h4-8,15H,3,9-14,16H2,1-2H3.
What are the key properties of ethyl 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate?
ethyl 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate has a molecular weight of 372.53 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate is sourced from PubChem (CID 25452708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).