2-chloro-6-fluoro-N-[2-(4-phenoxypiperidin-1-yl)-2-(1,3-thiazol-5-yl)ethyl]benzamide

C23H23ClFN3O2S — CID 118289544

IUPAC2-chloro-6-fluoro-N-[2-(4-phenoxypiperidin-1-yl)-2-(1,3-thiazol-5-yl)ethyl]benzamide
SMILESO=C(NCC(c1cncs1)N1CCC(Oc2ccccc2)CC1)c1c(F)cccc1Cl
InChIInChI=1S/C23H23ClFN3O2S/c24-18-7-4-8-19(25)22(18)23(29)27-13-20(21-14-26-15-31-21)28-11-9-17(10-12-28)30-16-5-2-1-3-6-16/h1-8,14-15,17,20H,9-13H2,(H,27,29)
InChIKeySMEWBZKHUQYRNH-UHFFFAOYSA-N
MW459.97 g/mol
LogP4.95
Rot. Bonds7

About 2-chloro-6-fluoro-N-[2-(4-phenoxypiperidin-1-yl)-2-(1,3-thiazol-5-yl)ethyl]benzamide

2-chloro-6-fluoro-N-[2-(4-phenoxypiperidin-1-yl)-2-(1,3-thiazol-5-yl)ethyl]benzamide (PubChem CID 118289544) has the molecular formula C23H23ClFN3O2S and a molecular weight of 459.97 g/mol. Its IUPAC name is 2-chloro-6-fluoro-N-[2-(4-phenoxypiperidin-1-yl)-2-(1,3-thiazol-5-yl)ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-6-fluoro-N-[2-(4-phenoxypiperidin-1-yl)-2-(1,3-thiazol-5-yl)ethyl]benzamide
PubChem CID118289544
Molecular FormulaC23H23ClFN3O2S
Molecular Weight459.97 g/mol
Exact Mass459.12
IUPAC Name2-chloro-6-fluoro-N-[2-(4-phenoxypiperidin-1-yl)-2-(1,3-thiazol-5-yl)ethyl]benzamide
SMILESO=C(NCC(c1cncs1)N1CCC(Oc2ccccc2)CC1)c1c(F)cccc1Cl
InChIInChI=1S/C23H23ClFN3O2S/c24-18-7-4-8-19(25)22(18)23(29)27-13-20(21-14-26-15-31-21)28-11-9-17(10-12-28)30-16-5-2-1-3-6-16/h1-8,14-15,17,20H,9-13H2,(H,27,29)
InChIKeySMEWBZKHUQYRNH-UHFFFAOYSA-N
XLogP4.95
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.97
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-N-[2-(4-phenoxypiperidin-1-yl)-2-(1,3-thiazol-5-yl)ethyl]benzamide?
The IUPAC name of 2-chloro-6-fluoro-N-[2-(4-phenoxypiperidin-1-yl)-2-(1,3-thiazol-5-yl)ethyl]benzamide (CID 118289544) is 2-chloro-6-fluoro-N-[2-(4-phenoxypiperidin-1-yl)-2-(1,3-thiazol-5-yl)ethyl]benzamide.
What is the SMILES notation for 2-chloro-6-fluoro-N-[2-(4-phenoxypiperidin-1-yl)-2-(1,3-thiazol-5-yl)ethyl]benzamide?
The canonical SMILES for 2-chloro-6-fluoro-N-[2-(4-phenoxypiperidin-1-yl)-2-(1,3-thiazol-5-yl)ethyl]benzamide is O=C(NCC(c1cncs1)N1CCC(Oc2ccccc2)CC1)c1c(F)cccc1Cl.
What is the InChIKey of 2-chloro-6-fluoro-N-[2-(4-phenoxypiperidin-1-yl)-2-(1,3-thiazol-5-yl)ethyl]benzamide?
The InChIKey is SMEWBZKHUQYRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN3O2S/c24-18-7-4-8-19(25)22(18)23(29)27-13-20(21-14-26-15-31-21)28-11-9-17(10-12-28)30-16-5-2-1-3-6-16/h1-8,14-15,17,20H,9-13H2,(H,27,29).
What are the key properties of 2-chloro-6-fluoro-N-[2-(4-phenoxypiperidin-1-yl)-2-(1,3-thiazol-5-yl)ethyl]benzamide?
2-chloro-6-fluoro-N-[2-(4-phenoxypiperidin-1-yl)-2-(1,3-thiazol-5-yl)ethyl]benzamide has a molecular weight of 459.97 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoro-N-[2-(4-phenoxypiperidin-1-yl)-2-(1,3-thiazol-5-yl)ethyl]benzamide is sourced from PubChem (CID 118289544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).