2-chloro-6-fluoro-N-[2-(4-methyl-1,3-thiazol-5-yl)-2-(5-oxa-8-azaspiro[3.5]nonan-8-yl)ethyl]benzamide

C20H23ClFN3O2S — CID 118303057

IUPAC2-chloro-6-fluoro-N-[2-(4-methyl-1,3-thiazol-5-yl)-2-(5-oxa-8-azaspiro[3.5]nonan-8-yl)ethyl]benzamide
SMILESCc1ncsc1C(CNC(=O)c1c(F)cccc1Cl)N1CCOC2(CCC2)C1
InChIInChI=1S/C20H23ClFN3O2S/c1-13-18(28-12-24-13)16(25-8-9-27-20(11-25)6-3-7-20)10-23-19(26)17-14(21)4-2-5-15(17)22/h2,4-5,12,16H,3,6-11H2,1H3,(H,23,26)
InChIKeyRJOBMOIUTYSPFE-UHFFFAOYSA-N
MW423.94 g/mol
LogP3.97
Rot. Bonds5

About 2-chloro-6-fluoro-N-[2-(4-methyl-1,3-thiazol-5-yl)-2-(5-oxa-8-azaspiro[3.5]nonan-8-yl)ethyl]benzamide

2-chloro-6-fluoro-N-[2-(4-methyl-1,3-thiazol-5-yl)-2-(5-oxa-8-azaspiro[3.5]nonan-8-yl)ethyl]benzamide (PubChem CID 118303057) has the molecular formula C20H23ClFN3O2S and a molecular weight of 423.94 g/mol. Its IUPAC name is 2-chloro-6-fluoro-N-[2-(4-methyl-1,3-thiazol-5-yl)-2-(5-oxa-8-azaspiro[3.5]nonan-8-yl)ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-6-fluoro-N-[2-(4-methyl-1,3-thiazol-5-yl)-2-(5-oxa-8-azaspiro[3.5]nonan-8-yl)ethyl]benzamide
PubChem CID118303057
Molecular FormulaC20H23ClFN3O2S
Molecular Weight423.94 g/mol
Exact Mass423.12
IUPAC Name2-chloro-6-fluoro-N-[2-(4-methyl-1,3-thiazol-5-yl)-2-(5-oxa-8-azaspiro[3.5]nonan-8-yl)ethyl]benzamide
SMILESCc1ncsc1C(CNC(=O)c1c(F)cccc1Cl)N1CCOC2(CCC2)C1
InChIInChI=1S/C20H23ClFN3O2S/c1-13-18(28-12-24-13)16(25-8-9-27-20(11-25)6-3-7-20)10-23-19(26)17-14(21)4-2-5-15(17)22/h2,4-5,12,16H,3,6-11H2,1H3,(H,23,26)
InChIKeyRJOBMOIUTYSPFE-UHFFFAOYSA-N
XLogP3.97
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.94
LogP ≤ 53.97
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-methyl-1,3-thiazol-5-yl)-2-(5-oxa-8-azaspiro[3.5]nonan-8-yl)ethyl]benzamide?
The IUPAC name of 2-chloro-6-fluoro-N-[2-(4-methyl-1,3-thiazol-5-yl)-2-(5-oxa-8-azaspiro[3.5]nonan-8-yl)ethyl]benzamide (CID 118303057) is 2-chloro-6-fluoro-N-[2-(4-methyl-1,3-thiazol-5-yl)-2-(5-oxa-8-azaspiro[3.5]nonan-8-yl)ethyl]benzamide.
What is the SMILES notation for 2-chloro-6-fluoro-N-[2-(4-methyl-1,3-thiazol-5-yl)-2-(5-oxa-8-azaspiro[3.5]nonan-8-yl)ethyl]benzamide?
The canonical SMILES for 2-chloro-6-fluoro-N-[2-(4-methyl-1,3-thiazol-5-yl)-2-(5-oxa-8-azaspiro[3.5]nonan-8-yl)ethyl]benzamide is Cc1ncsc1C(CNC(=O)c1c(F)cccc1Cl)N1CCOC2(CCC2)C1.
What is the InChIKey of 2-chloro-6-fluoro-N-[2-(4-methyl-1,3-thiazol-5-yl)-2-(5-oxa-8-azaspiro[3.5]nonan-8-yl)ethyl]benzamide?
The InChIKey is RJOBMOIUTYSPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN3O2S/c1-13-18(28-12-24-13)16(25-8-9-27-20(11-25)6-3-7-20)10-23-19(26)17-14(21)4-2-5-15(17)22/h2,4-5,12,16H,3,6-11H2,1H3,(H,23,26).
What are the key properties of 2-chloro-6-fluoro-N-[2-(4-methyl-1,3-thiazol-5-yl)-2-(5-oxa-8-azaspiro[3.5]nonan-8-yl)ethyl]benzamide?
2-chloro-6-fluoro-N-[2-(4-methyl-1,3-thiazol-5-yl)-2-(5-oxa-8-azaspiro[3.5]nonan-8-yl)ethyl]benzamide has a molecular weight of 423.94 g/mol, XLogP of 3.97, 5 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-methyl-1,3-thiazol-5-yl)-2-(5-oxa-8-azaspiro[3.5]nonan-8-yl)ethyl]benzamide is sourced from PubChem (CID 118303057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).