5,5-difluoro-1-[(2S)-2-(methylamino)-4-oxo-4-[2-(trifluoromethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butyl]piperidin-2-one

C17H21F5N4O2S — CID 70322003

IUPAC5,5-difluoro-1-[(2S)-2-(methylamino)-4-oxo-4-[2-(trifluoromethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butyl]piperidin-2-one
SMILESCN[C@@H](CC(=O)N1CCc2sc(C(F)(F)F)nc2C1)CN1CC(F)(F)CCC1=O
InChIInChI=1S/C17H21F5N4O2S/c1-23-10(7-26-9-16(18,19)4-2-13(26)27)6-14(28)25-5-3-12-11(8-25)24-15(29-12)17(20,21)22/h10,23H,2-9H2,1H3/t10-/m0/s1
InChIKeyMSILYWJTTJTJIA-JTQLQIEISA-N
MW440.44 g/mol
LogP2.28
Rot. Bonds5

About 5,5-difluoro-1-[(2S)-2-(methylamino)-4-oxo-4-[2-(trifluoromethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butyl]piperidin-2-one

5,5-difluoro-1-[(2S)-2-(methylamino)-4-oxo-4-[2-(trifluoromethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butyl]piperidin-2-one (PubChem CID 70322003) has the molecular formula C17H21F5N4O2S and a molecular weight of 440.44 g/mol. Its IUPAC name is 5,5-difluoro-1-[(2S)-2-(methylamino)-4-oxo-4-[2-(trifluoromethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butyl]piperidin-2-one.

Molecular Properties

Compound Name5,5-difluoro-1-[(2S)-2-(methylamino)-4-oxo-4-[2-(trifluoromethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butyl]piperidin-2-one
PubChem CID70322003
Molecular FormulaC17H21F5N4O2S
Molecular Weight440.44 g/mol
Exact Mass440.13
IUPAC Name5,5-difluoro-1-[(2S)-2-(methylamino)-4-oxo-4-[2-(trifluoromethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butyl]piperidin-2-one
SMILESCN[C@@H](CC(=O)N1CCc2sc(C(F)(F)F)nc2C1)CN1CC(F)(F)CCC1=O
InChIInChI=1S/C17H21F5N4O2S/c1-23-10(7-26-9-16(18,19)4-2-13(26)27)6-14(28)25-5-3-12-11(8-25)24-15(29-12)17(20,21)22/h10,23H,2-9H2,1H3/t10-/m0/s1
InChIKeyMSILYWJTTJTJIA-JTQLQIEISA-N
XLogP2.28
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5,5-difluoro-1-[(2S)-2-(methylamino)-4-oxo-4-[2-(trifluoromethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butyl]piperidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-1-[(2S)-2-(methylamino)-4-oxo-4-[2-(trifluoromethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butyl]piperidin-2-one?
The IUPAC name of 5,5-difluoro-1-[(2S)-2-(methylamino)-4-oxo-4-[2-(trifluoromethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butyl]piperidin-2-one (CID 70322003) is 5,5-difluoro-1-[(2S)-2-(methylamino)-4-oxo-4-[2-(trifluoromethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butyl]piperidin-2-one.
What is the SMILES notation for 5,5-difluoro-1-[(2S)-2-(methylamino)-4-oxo-4-[2-(trifluoromethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butyl]piperidin-2-one?
The canonical SMILES for 5,5-difluoro-1-[(2S)-2-(methylamino)-4-oxo-4-[2-(trifluoromethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butyl]piperidin-2-one is CN[C@@H](CC(=O)N1CCc2sc(C(F)(F)F)nc2C1)CN1CC(F)(F)CCC1=O.
What is the InChIKey of 5,5-difluoro-1-[(2S)-2-(methylamino)-4-oxo-4-[2-(trifluoromethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butyl]piperidin-2-one?
The InChIKey is MSILYWJTTJTJIA-JTQLQIEISA-N. The full InChI is InChI=1S/C17H21F5N4O2S/c1-23-10(7-26-9-16(18,19)4-2-13(26)27)6-14(28)25-5-3-12-11(8-25)24-15(29-12)17(20,21)22/h10,23H,2-9H2,1H3/t10-/m0/s1.
What are the key properties of 5,5-difluoro-1-[(2S)-2-(methylamino)-4-oxo-4-[2-(trifluoromethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butyl]piperidin-2-one?
5,5-difluoro-1-[(2S)-2-(methylamino)-4-oxo-4-[2-(trifluoromethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butyl]piperidin-2-one has a molecular weight of 440.44 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-1-[(2S)-2-(methylamino)-4-oxo-4-[2-(trifluoromethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butyl]piperidin-2-one is sourced from PubChem (CID 70322003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).