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

C22H27FN2O3S — CID 45244720

IUPACethyl 3-[(2-fluorophenyl)methyl]-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2F)CCCN(C(=O)CCc2scnc2C)C1
InChIInChI=1S/C22H27FN2O3S/c1-3-28-21(27)22(13-17-7-4-5-8-18(17)23)11-6-12-25(14-22)20(26)10-9-19-16(2)24-15-29-19/h4-5,7-8,15H,3,6,9-14H2,1-2H3
InChIKeyGCUZPNOFWXEVIT-UHFFFAOYSA-N
MW418.53 g/mol
LogP3.94
Rot. Bonds7

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

ethyl 3-[(2-fluorophenyl)methyl]-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidine-3-carboxylate (PubChem CID 45244720) has the molecular formula C22H27FN2O3S and a molecular weight of 418.53 g/mol. Its IUPAC name is ethyl 3-[(2-fluorophenyl)methyl]-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2-fluorophenyl)methyl]-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidine-3-carboxylate
PubChem CID45244720
Molecular FormulaC22H27FN2O3S
Molecular Weight418.53 g/mol
Exact Mass418.17
IUPAC Nameethyl 3-[(2-fluorophenyl)methyl]-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2F)CCCN(C(=O)CCc2scnc2C)C1
InChIInChI=1S/C22H27FN2O3S/c1-3-28-21(27)22(13-17-7-4-5-8-18(17)23)11-6-12-25(14-22)20(26)10-9-19-16(2)24-15-29-19/h4-5,7-8,15H,3,6,9-14H2,1-2H3
InChIKeyGCUZPNOFWXEVIT-UHFFFAOYSA-N
XLogP3.94
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-fluorophenyl)methyl]-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 3-[(2-fluorophenyl)methyl]-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidine-3-carboxylate (CID 45244720) is ethyl 3-[(2-fluorophenyl)methyl]-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 3-[(2-fluorophenyl)methyl]-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 3-[(2-fluorophenyl)methyl]-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidine-3-carboxylate is CCOC(=O)C1(Cc2ccccc2F)CCCN(C(=O)CCc2scnc2C)C1.
What is the InChIKey of ethyl 3-[(2-fluorophenyl)methyl]-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidine-3-carboxylate?
The InChIKey is GCUZPNOFWXEVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O3S/c1-3-28-21(27)22(13-17-7-4-5-8-18(17)23)11-6-12-25(14-22)20(26)10-9-19-16(2)24-15-29-19/h4-5,7-8,15H,3,6,9-14H2,1-2H3.
What are the key properties of ethyl 3-[(2-fluorophenyl)methyl]-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidine-3-carboxylate?
ethyl 3-[(2-fluorophenyl)methyl]-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidine-3-carboxylate has a molecular weight of 418.53 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-fluorophenyl)methyl]-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 45244720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).