4-(azetidin-3-ylmethoxy)-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide;4-[(1S)-1-phenylethyl]benzonitrile

C30H32FN3O2S — CID 144850254

IUPAC4-(azetidin-3-ylmethoxy)-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide;4-[(1S)-1-phenylethyl]benzonitrile
SMILESCSNC(=O)c1cc(C2CC2)c(OCC2CNC2)cc1F.C[C@@H](c1ccccc1)c1ccc(C#N)cc1
InChIInChI=1S/C15H19FN2O2S.C15H13N/c1-21-18-15(19)12-4-11(10-2-3-10)14(5-13(12)16)20-8-9-6-17-7-9;1-12(14-5-3-2-4-6-14)15-9-7-13(11-16)8-10-15/h4-5,9-10,17H,2-3,6-8H2,1H3,(H,18,19);2-10,12H,1H3/t;12-/m.0/s1
InChIKeyWJANVBUMHIELRX-WKEFIFSLSA-N
MW517.67 g/mol
LogP6.02
Rot. Bonds8

About 4-(azetidin-3-ylmethoxy)-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide;4-[(1S)-1-phenylethyl]benzonitrile

4-(azetidin-3-ylmethoxy)-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide;4-[(1S)-1-phenylethyl]benzonitrile (PubChem CID 144850254) has the molecular formula C30H32FN3O2S and a molecular weight of 517.67 g/mol. Its IUPAC name is 4-(azetidin-3-ylmethoxy)-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide;4-[(1S)-1-phenylethyl]benzonitrile.

Molecular Properties

Compound Name4-(azetidin-3-ylmethoxy)-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide;4-[(1S)-1-phenylethyl]benzonitrile
PubChem CID144850254
Molecular FormulaC30H32FN3O2S
Molecular Weight517.67 g/mol
Exact Mass517.22
IUPAC Name4-(azetidin-3-ylmethoxy)-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide;4-[(1S)-1-phenylethyl]benzonitrile
SMILESCSNC(=O)c1cc(C2CC2)c(OCC2CNC2)cc1F.C[C@@H](c1ccccc1)c1ccc(C#N)cc1
InChIInChI=1S/C15H19FN2O2S.C15H13N/c1-21-18-15(19)12-4-11(10-2-3-10)14(5-13(12)16)20-8-9-6-17-7-9;1-12(14-5-3-2-4-6-14)15-9-7-13(11-16)8-10-15/h4-5,9-10,17H,2-3,6-8H2,1H3,(H,18,19);2-10,12H,1H3/t;12-/m.0/s1
InChIKeyWJANVBUMHIELRX-WKEFIFSLSA-N
XLogP6.02
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.67
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(azetidin-3-ylmethoxy)-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide;1-methylsulfonyl-4-(1-phenylpropyl)benzene;molecular hydrogen
CID 144850623
5-cyclopropyl-2-fluoro-N-methylsulfanyl-4-[[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]benzamide
CID 144849863
5-cyclopropyl-2-fluoro-4-[[1-[(S)-(4-fluorophenyl)-phenylmethyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide
CID 118111117
4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-N-ethylsulfonyl-2-fluorobenzamide
CID 86703781
acetaldehyde;4-[(1-benzhydrylpiperidin-4-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylbenzamide;methanol;molecular hydrogen
CID 144850083
4-[[1-[bis(4-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide;prop-1-ene
CID 144850262
5-cyclopropyl-2-fluoro-N-methylsulfanyl-4-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]benzamide
CID 144850164
5-cyclopropyl-4-[[1-[1-(2,4-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfanylbenzamide;ethane
CID 144850656
5-cyclopropyl-2-fluoro-4-[[1-[(S)-(2-fluorophenyl)-phenylmethyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide
CID 118111227
4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluoro-N-(2-methoxyethylsulfonyl)benzamide
CID 118120319
5-cyclopropyl-2-fluoro-N-methylsulfinyl-4-[[1-[(S)-phenyl(pyridin-4-yl)methyl]azetidin-3-yl]methoxy]benzamide
CID 118120629
5-cyclopropyl-4-[[1-(3,5-dichlorobenzoyl)piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfanylbenzamide;5-cyclopropyl-2-fluoro-N-methylsulfanyl-4-[[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]methoxy]benzamide;cyclopropylmethanol
CID 144850214

Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-3-ylmethoxy)-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide;4-[(1S)-1-phenylethyl]benzonitrile?
The IUPAC name of 4-(azetidin-3-ylmethoxy)-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide;4-[(1S)-1-phenylethyl]benzonitrile (CID 144850254) is 4-(azetidin-3-ylmethoxy)-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide;4-[(1S)-1-phenylethyl]benzonitrile.
What is the SMILES notation for 4-(azetidin-3-ylmethoxy)-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide;4-[(1S)-1-phenylethyl]benzonitrile?
The canonical SMILES for 4-(azetidin-3-ylmethoxy)-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide;4-[(1S)-1-phenylethyl]benzonitrile is CSNC(=O)c1cc(C2CC2)c(OCC2CNC2)cc1F.C[C@@H](c1ccccc1)c1ccc(C#N)cc1.
What is the InChIKey of 4-(azetidin-3-ylmethoxy)-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide;4-[(1S)-1-phenylethyl]benzonitrile?
The InChIKey is WJANVBUMHIELRX-WKEFIFSLSA-N. The full InChI is InChI=1S/C15H19FN2O2S.C15H13N/c1-21-18-15(19)12-4-11(10-2-3-10)14(5-13(12)16)20-8-9-6-17-7-9;1-12(14-5-3-2-4-6-14)15-9-7-13(11-16)8-10-15/h4-5,9-10,17H,2-3,6-8H2,1H3,(H,18,19);2-10,12H,1H3/t;12-/m.0/s1.
What are the key properties of 4-(azetidin-3-ylmethoxy)-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide;4-[(1S)-1-phenylethyl]benzonitrile?
4-(azetidin-3-ylmethoxy)-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide;4-[(1S)-1-phenylethyl]benzonitrile has a molecular weight of 517.67 g/mol, XLogP of 6.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-3-ylmethoxy)-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide;4-[(1S)-1-phenylethyl]benzonitrile is sourced from PubChem (CID 144850254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).