N'-[(2R)-1-[[4-[C-[[3-(difluoromethyl)-4-fluorophenyl]methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propan-2-yl]propanediamide

C17H18F3N5O4S — CID 159713186

IUPACN'-[(2R)-1-[[4-[C-[[3-(difluoromethyl)-4-fluorophenyl]methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propan-2-yl]propanediamide
SMILESC[C@H](CSc1nonc1C(Cc1ccc(F)c(C(F)F)c1)=NO)NC(=O)CC(N)=O
InChIInChI=1S/C17H18F3N5O4S/c1-8(22-14(27)6-13(21)26)7-30-17-15(24-29-25-17)12(23-28)5-9-2-3-11(18)10(4-9)16(19)20/h2-4,8,16,28H,5-7H2,1H3,(H2,21,26)(H,22,27)/t8-/m1/s1
InChIKeyMZCFPXSIKBDWIX-MRVPVSSYSA-N
MW445.42 g/mol
LogP2.04
Rot. Bonds10

About N'-[(2R)-1-[[4-[C-[[3-(difluoromethyl)-4-fluorophenyl]methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propan-2-yl]propanediamide

N'-[(2R)-1-[[4-[C-[[3-(difluoromethyl)-4-fluorophenyl]methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propan-2-yl]propanediamide (PubChem CID 159713186) has the molecular formula C17H18F3N5O4S and a molecular weight of 445.42 g/mol. Its IUPAC name is N'-[(2R)-1-[[4-[C-[[3-(difluoromethyl)-4-fluorophenyl]methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propan-2-yl]propanediamide.

Molecular Properties

Compound NameN'-[(2R)-1-[[4-[C-[[3-(difluoromethyl)-4-fluorophenyl]methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propan-2-yl]propanediamide
PubChem CID159713186
Molecular FormulaC17H18F3N5O4S
Molecular Weight445.42 g/mol
Exact Mass445.10
IUPAC NameN'-[(2R)-1-[[4-[C-[[3-(difluoromethyl)-4-fluorophenyl]methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propan-2-yl]propanediamide
SMILESC[C@H](CSc1nonc1C(Cc1ccc(F)c(C(F)F)c1)=NO)NC(=O)CC(N)=O
InChIInChI=1S/C17H18F3N5O4S/c1-8(22-14(27)6-13(21)26)7-30-17-15(24-29-25-17)12(23-28)5-9-2-3-11(18)10(4-9)16(19)20/h2-4,8,16,28H,5-7H2,1H3,(H2,21,26)(H,22,27)/t8-/m1/s1
InChIKeyMZCFPXSIKBDWIX-MRVPVSSYSA-N
XLogP2.04
TPSA143.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(2R)-1-[[4-[C-[[3-(difluoromethyl)-4-fluorophenyl]methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propan-2-yl]propanediamide?
The IUPAC name of N'-[(2R)-1-[[4-[C-[[3-(difluoromethyl)-4-fluorophenyl]methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propan-2-yl]propanediamide (CID 159713186) is N'-[(2R)-1-[[4-[C-[[3-(difluoromethyl)-4-fluorophenyl]methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propan-2-yl]propanediamide.
What is the SMILES notation for N'-[(2R)-1-[[4-[C-[[3-(difluoromethyl)-4-fluorophenyl]methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propan-2-yl]propanediamide?
The canonical SMILES for N'-[(2R)-1-[[4-[C-[[3-(difluoromethyl)-4-fluorophenyl]methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propan-2-yl]propanediamide is C[C@H](CSc1nonc1C(Cc1ccc(F)c(C(F)F)c1)=NO)NC(=O)CC(N)=O.
What is the InChIKey of N'-[(2R)-1-[[4-[C-[[3-(difluoromethyl)-4-fluorophenyl]methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propan-2-yl]propanediamide?
The InChIKey is MZCFPXSIKBDWIX-MRVPVSSYSA-N. The full InChI is InChI=1S/C17H18F3N5O4S/c1-8(22-14(27)6-13(21)26)7-30-17-15(24-29-25-17)12(23-28)5-9-2-3-11(18)10(4-9)16(19)20/h2-4,8,16,28H,5-7H2,1H3,(H2,21,26)(H,22,27)/t8-/m1/s1.
What are the key properties of N'-[(2R)-1-[[4-[C-[[3-(difluoromethyl)-4-fluorophenyl]methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propan-2-yl]propanediamide?
N'-[(2R)-1-[[4-[C-[[3-(difluoromethyl)-4-fluorophenyl]methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propan-2-yl]propanediamide has a molecular weight of 445.42 g/mol, XLogP of 2.04, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2R)-1-[[4-[C-[[3-(difluoromethyl)-4-fluorophenyl]methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propan-2-yl]propanediamide is sourced from PubChem (CID 159713186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).