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

C28H27ClFN5O2S — CID 118289464

IUPAC2-chloro-5-(5-fluoropyrimidin-2-yl)-N-[2-(4-methyl-1,3-thiazol-5-yl)-2-(4-phenoxypiperidin-1-yl)ethyl]benzamide
SMILESCc1ncsc1C(CNC(=O)c1cc(-c2ncc(F)cn2)ccc1Cl)N1CCC(Oc2ccccc2)CC1
InChIInChI=1S/C28H27ClFN5O2S/c1-18-26(38-17-34-18)25(35-11-9-22(10-12-35)37-21-5-3-2-4-6-21)16-33-28(36)23-13-19(7-8-24(23)29)27-31-14-20(30)15-32-27/h2-8,13-15,17,22,25H,9-12,16H2,1H3,(H,33,36)
InChIKeyKOVFXJISDNDTOE-UHFFFAOYSA-N
MW552.08 g/mol
LogP5.72
Rot. Bonds8

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

2-chloro-5-(5-fluoropyrimidin-2-yl)-N-[2-(4-methyl-1,3-thiazol-5-yl)-2-(4-phenoxypiperidin-1-yl)ethyl]benzamide (PubChem CID 118289464) has the molecular formula C28H27ClFN5O2S and a molecular weight of 552.08 g/mol. Its IUPAC name is 2-chloro-5-(5-fluoropyrimidin-2-yl)-N-[2-(4-methyl-1,3-thiazol-5-yl)-2-(4-phenoxypiperidin-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-5-(5-fluoropyrimidin-2-yl)-N-[2-(4-methyl-1,3-thiazol-5-yl)-2-(4-phenoxypiperidin-1-yl)ethyl]benzamide
PubChem CID118289464
Molecular FormulaC28H27ClFN5O2S
Molecular Weight552.08 g/mol
Exact Mass551.16
IUPAC Name2-chloro-5-(5-fluoropyrimidin-2-yl)-N-[2-(4-methyl-1,3-thiazol-5-yl)-2-(4-phenoxypiperidin-1-yl)ethyl]benzamide
SMILESCc1ncsc1C(CNC(=O)c1cc(-c2ncc(F)cn2)ccc1Cl)N1CCC(Oc2ccccc2)CC1
InChIInChI=1S/C28H27ClFN5O2S/c1-18-26(38-17-34-18)25(35-11-9-22(10-12-35)37-21-5-3-2-4-6-21)16-33-28(36)23-13-19(7-8-24(23)29)27-31-14-20(30)15-32-27/h2-8,13-15,17,22,25H,9-12,16H2,1H3,(H,33,36)
InChIKeyKOVFXJISDNDTOE-UHFFFAOYSA-N
XLogP5.72
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.08
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(5-fluoropyrimidin-2-yl)-N-[2-(4-methyl-1,3-thiazol-5-yl)-2-(4-phenoxypiperidin-1-yl)ethyl]benzamide?
The IUPAC name of 2-chloro-5-(5-fluoropyrimidin-2-yl)-N-[2-(4-methyl-1,3-thiazol-5-yl)-2-(4-phenoxypiperidin-1-yl)ethyl]benzamide (CID 118289464) is 2-chloro-5-(5-fluoropyrimidin-2-yl)-N-[2-(4-methyl-1,3-thiazol-5-yl)-2-(4-phenoxypiperidin-1-yl)ethyl]benzamide.
What is the SMILES notation for 2-chloro-5-(5-fluoropyrimidin-2-yl)-N-[2-(4-methyl-1,3-thiazol-5-yl)-2-(4-phenoxypiperidin-1-yl)ethyl]benzamide?
The canonical SMILES for 2-chloro-5-(5-fluoropyrimidin-2-yl)-N-[2-(4-methyl-1,3-thiazol-5-yl)-2-(4-phenoxypiperidin-1-yl)ethyl]benzamide is Cc1ncsc1C(CNC(=O)c1cc(-c2ncc(F)cn2)ccc1Cl)N1CCC(Oc2ccccc2)CC1.
What is the InChIKey of 2-chloro-5-(5-fluoropyrimidin-2-yl)-N-[2-(4-methyl-1,3-thiazol-5-yl)-2-(4-phenoxypiperidin-1-yl)ethyl]benzamide?
The InChIKey is KOVFXJISDNDTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN5O2S/c1-18-26(38-17-34-18)25(35-11-9-22(10-12-35)37-21-5-3-2-4-6-21)16-33-28(36)23-13-19(7-8-24(23)29)27-31-14-20(30)15-32-27/h2-8,13-15,17,22,25H,9-12,16H2,1H3,(H,33,36).
What are the key properties of 2-chloro-5-(5-fluoropyrimidin-2-yl)-N-[2-(4-methyl-1,3-thiazol-5-yl)-2-(4-phenoxypiperidin-1-yl)ethyl]benzamide?
2-chloro-5-(5-fluoropyrimidin-2-yl)-N-[2-(4-methyl-1,3-thiazol-5-yl)-2-(4-phenoxypiperidin-1-yl)ethyl]benzamide has a molecular weight of 552.08 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(5-fluoropyrimidin-2-yl)-N-[2-(4-methyl-1,3-thiazol-5-yl)-2-(4-phenoxypiperidin-1-yl)ethyl]benzamide is sourced from PubChem (CID 118289464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).