methyl 4-chloro-2-[4-(phenoxymethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate

C17H19ClN2O3S — CID 51124950

IUPACmethyl 4-chloro-2-[4-(phenoxymethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2CCC(COc3ccccc3)CC2)nc1Cl
InChIInChI=1S/C17H19ClN2O3S/c1-22-16(21)14-15(18)19-17(24-14)20-9-7-12(8-10-20)11-23-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3
InChIKeyQUIVYYHWTCMKHP-UHFFFAOYSA-N
MW366.87 g/mol
LogP3.88
Rot. Bonds5

About methyl 4-chloro-2-[4-(phenoxymethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-[4-(phenoxymethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate (PubChem CID 51124950) has the molecular formula C17H19ClN2O3S and a molecular weight of 366.87 g/mol. Its IUPAC name is methyl 4-chloro-2-[4-(phenoxymethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[4-(phenoxymethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate
PubChem CID51124950
Molecular FormulaC17H19ClN2O3S
Molecular Weight366.87 g/mol
Exact Mass366.08
IUPAC Namemethyl 4-chloro-2-[4-(phenoxymethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2CCC(COc3ccccc3)CC2)nc1Cl
InChIInChI=1S/C17H19ClN2O3S/c1-22-16(21)14-15(18)19-17(24-14)20-9-7-12(8-10-20)11-23-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3
InChIKeyQUIVYYHWTCMKHP-UHFFFAOYSA-N
XLogP3.88
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.87
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[4-(phenoxymethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[4-(phenoxymethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate (CID 51124950) is methyl 4-chloro-2-[4-(phenoxymethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[4-(phenoxymethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[4-(phenoxymethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N2CCC(COc3ccccc3)CC2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[4-(phenoxymethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is QUIVYYHWTCMKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O3S/c1-22-16(21)14-15(18)19-17(24-14)20-9-7-12(8-10-20)11-23-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3.
What are the key properties of methyl 4-chloro-2-[4-(phenoxymethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[4-(phenoxymethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 366.87 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[4-(phenoxymethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 51124950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).