N-[[(3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methyl]-N-methylmethanesulfonamide

C27H30FN5O4S — CID 46200344

IUPACN-[[(3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methyl]-N-methylmethanesulfonamide
SMILESCOc1cc(/C=C2\CCCN3C2=NO[C@]3(CN(C)S(C)(=O)=O)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H30FN5O4S/c1-19-16-32(18-29-19)24-12-7-20(15-25(24)36-3)14-21-6-5-13-33-26(21)30-37-27(33,17-31(2)38(4,34)35)22-8-10-23(28)11-9-22/h7-12,14-16,18H,5-6,13,17H2,1-4H3/b21-14+/t27-/m1/s1
InChIKeyLZSBLSJQJHXKLB-XHBHTSLYSA-N
MW539.63 g/mol
LogP3.90
Rot. Bonds7

About N-[[(3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methyl]-N-methylmethanesulfonamide

N-[[(3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methyl]-N-methylmethanesulfonamide (PubChem CID 46200344) has the molecular formula C27H30FN5O4S and a molecular weight of 539.63 g/mol. Its IUPAC name is N-[[(3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[[(3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methyl]-N-methylmethanesulfonamide
PubChem CID46200344
Molecular FormulaC27H30FN5O4S
Molecular Weight539.63 g/mol
Exact Mass539.20
IUPAC NameN-[[(3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methyl]-N-methylmethanesulfonamide
SMILESCOc1cc(/C=C2\CCCN3C2=NO[C@]3(CN(C)S(C)(=O)=O)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H30FN5O4S/c1-19-16-32(18-29-19)24-12-7-20(15-25(24)36-3)14-21-6-5-13-33-26(21)30-37-27(33,17-31(2)38(4,34)35)22-8-10-23(28)11-9-22/h7-12,14-16,18H,5-6,13,17H2,1-4H3/b21-14+/t27-/m1/s1
InChIKeyLZSBLSJQJHXKLB-XHBHTSLYSA-N
XLogP3.90
TPSA89.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.63
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[[(3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methyl]-N-methylmethanesulfonamide (CID 46200344) is N-[[(3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[[(3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[[(3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methyl]-N-methylmethanesulfonamide is COc1cc(/C=C2\CCCN3C2=NO[C@]3(CN(C)S(C)(=O)=O)c2ccc(F)cc2)ccc1-n1cnc(C)c1.
What is the InChIKey of N-[[(3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methyl]-N-methylmethanesulfonamide?
The InChIKey is LZSBLSJQJHXKLB-XHBHTSLYSA-N. The full InChI is InChI=1S/C27H30FN5O4S/c1-19-16-32(18-29-19)24-12-7-20(15-25(24)36-3)14-21-6-5-13-33-26(21)30-37-27(33,17-31(2)38(4,34)35)22-8-10-23(28)11-9-22/h7-12,14-16,18H,5-6,13,17H2,1-4H3/b21-14+/t27-/m1/s1.
What are the key properties of N-[[(3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methyl]-N-methylmethanesulfonamide?
N-[[(3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methyl]-N-methylmethanesulfonamide has a molecular weight of 539.63 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 46200344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).