2-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]-1,3-thiazole

C18H24N2O3S — CID 97158498

IUPAC2-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]-1,3-thiazole
SMILESCOc1cc(CN2CCC[C@H](c3nccs3)C2)cc(OC)c1OC
InChIInChI=1S/C18H24N2O3S/c1-21-15-9-13(10-16(22-2)17(15)23-3)11-20-7-4-5-14(12-20)18-19-6-8-24-18/h6,8-10,14H,4-5,7,11-12H2,1-3H3/t14-/m0/s1
InChIKeySKVDLXYSOFMTMX-AWEZNQCLSA-N
MW348.47 g/mol
LogP3.55
Rot. Bonds6

About 2-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]-1,3-thiazole

2-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]-1,3-thiazole (PubChem CID 97158498) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is 2-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]-1,3-thiazole
PubChem CID97158498
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Name2-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]-1,3-thiazole
SMILESCOc1cc(CN2CCC[C@H](c3nccs3)C2)cc(OC)c1OC
InChIInChI=1S/C18H24N2O3S/c1-21-15-9-13(10-16(22-2)17(15)23-3)11-20-7-4-5-14(12-20)18-19-6-8-24-18/h6,8-10,14H,4-5,7,11-12H2,1-3H3/t14-/m0/s1
InChIKeySKVDLXYSOFMTMX-AWEZNQCLSA-N
XLogP3.55
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]-1,3-thiazole?
The IUPAC name of 2-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]-1,3-thiazole (CID 97158498) is 2-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]-1,3-thiazole.
What is the SMILES notation for 2-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]-1,3-thiazole?
The canonical SMILES for 2-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]-1,3-thiazole is COc1cc(CN2CCC[C@H](c3nccs3)C2)cc(OC)c1OC.
What is the InChIKey of 2-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]-1,3-thiazole?
The InChIKey is SKVDLXYSOFMTMX-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-21-15-9-13(10-16(22-2)17(15)23-3)11-20-7-4-5-14(12-20)18-19-6-8-24-18/h6,8-10,14H,4-5,7,11-12H2,1-3H3/t14-/m0/s1.
What are the key properties of 2-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]-1,3-thiazole?
2-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]-1,3-thiazole has a molecular weight of 348.47 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]-1,3-thiazole is sourced from PubChem (CID 97158498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).