3-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one

C18H20ClFN2O2S — CID 45244548

IUPAC3-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
SMILESO=C1N(Cc2ccc(F)cc2)CCCC1(O)CNCc1ccc(Cl)s1
InChIInChI=1S/C18H20ClFN2O2S/c19-16-7-6-15(25-16)10-21-12-18(24)8-1-9-22(17(18)23)11-13-2-4-14(20)5-3-13/h2-7,21,24H,1,8-12H2
InChIKeyPBZWKJPLPPTROQ-UHFFFAOYSA-N
MW382.89 g/mol
LogP3.18
Rot. Bonds6

About 3-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one

3-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one (PubChem CID 45244548) has the molecular formula C18H20ClFN2O2S and a molecular weight of 382.89 g/mol. Its IUPAC name is 3-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one.

Molecular Properties

Compound Name3-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
PubChem CID45244548
Molecular FormulaC18H20ClFN2O2S
Molecular Weight382.89 g/mol
Exact Mass382.09
IUPAC Name3-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
SMILESO=C1N(Cc2ccc(F)cc2)CCCC1(O)CNCc1ccc(Cl)s1
InChIInChI=1S/C18H20ClFN2O2S/c19-16-7-6-15(25-16)10-21-12-18(24)8-1-9-22(17(18)23)11-13-2-4-14(20)5-3-13/h2-7,21,24H,1,8-12H2
InChIKeyPBZWKJPLPPTROQ-UHFFFAOYSA-N
XLogP3.18
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one?
The IUPAC name of 3-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one (CID 45244548) is 3-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one.
What is the SMILES notation for 3-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one?
The canonical SMILES for 3-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one is O=C1N(Cc2ccc(F)cc2)CCCC1(O)CNCc1ccc(Cl)s1.
What is the InChIKey of 3-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one?
The InChIKey is PBZWKJPLPPTROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN2O2S/c19-16-7-6-15(25-16)10-21-12-18(24)8-1-9-22(17(18)23)11-13-2-4-14(20)5-3-13/h2-7,21,24H,1,8-12H2.
What are the key properties of 3-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one?
3-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one has a molecular weight of 382.89 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one is sourced from PubChem (CID 45244548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).