2-chloro-6-fluoro-N-[[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide

C17H18ClFN4O3S — CID 4199657

IUPAC2-chloro-6-fluoro-N-[[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
SMILESO=C(NCc1nnc(SCC(=O)N2CCCCC2)o1)c1c(F)cccc1Cl
InChIInChI=1S/C17H18ClFN4O3S/c18-11-5-4-6-12(19)15(11)16(25)20-9-13-21-22-17(26-13)27-10-14(24)23-7-2-1-3-8-23/h4-6H,1-3,7-10H2,(H,20,25)
InChIKeyRXLXHXPESGQMOO-UHFFFAOYSA-N
MW412.87 g/mol
LogP2.90
Rot. Bonds6

About 2-chloro-6-fluoro-N-[[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide

2-chloro-6-fluoro-N-[[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide (PubChem CID 4199657) has the molecular formula C17H18ClFN4O3S and a molecular weight of 412.87 g/mol. Its IUPAC name is 2-chloro-6-fluoro-N-[[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2-chloro-6-fluoro-N-[[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
PubChem CID4199657
Molecular FormulaC17H18ClFN4O3S
Molecular Weight412.87 g/mol
Exact Mass412.08
IUPAC Name2-chloro-6-fluoro-N-[[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
SMILESO=C(NCc1nnc(SCC(=O)N2CCCCC2)o1)c1c(F)cccc1Cl
InChIInChI=1S/C17H18ClFN4O3S/c18-11-5-4-6-12(19)15(11)16(25)20-9-13-21-22-17(26-13)27-10-14(24)23-7-2-1-3-8-23/h4-6H,1-3,7-10H2,(H,20,25)
InChIKeyRXLXHXPESGQMOO-UHFFFAOYSA-N
XLogP2.90
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-N-[[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The IUPAC name of 2-chloro-6-fluoro-N-[[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide (CID 4199657) is 2-chloro-6-fluoro-N-[[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide.
What is the SMILES notation for 2-chloro-6-fluoro-N-[[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The canonical SMILES for 2-chloro-6-fluoro-N-[[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide is O=C(NCc1nnc(SCC(=O)N2CCCCC2)o1)c1c(F)cccc1Cl.
What is the InChIKey of 2-chloro-6-fluoro-N-[[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The InChIKey is RXLXHXPESGQMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN4O3S/c18-11-5-4-6-12(19)15(11)16(25)20-9-13-21-22-17(26-13)27-10-14(24)23-7-2-1-3-8-23/h4-6H,1-3,7-10H2,(H,20,25).
What are the key properties of 2-chloro-6-fluoro-N-[[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
2-chloro-6-fluoro-N-[[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide has a molecular weight of 412.87 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoro-N-[[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide is sourced from PubChem (CID 4199657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).