N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-2-[2-chloro-5-(2-methyl-1H-imidazol-5-yl)phenyl]sulfanyl-N-[(4-cyano-2-fluorophenyl)methyl]acetamide

C23H19ClFN7O2S — CID 171587951

IUPACN-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-2-[2-chloro-5-(2-methyl-1H-imidazol-5-yl)phenyl]sulfanyl-N-[(4-cyano-2-fluorophenyl)methyl]acetamide
SMILESCc1ncc(-c2ccc(Cl)c(SCC(=O)N(Cc3nnc(N)o3)Cc3ccc(C#N)cc3F)c2)[nH]1
InChIInChI=1S/C23H19ClFN7O2S/c1-13-28-9-19(29-13)15-4-5-17(24)20(7-15)35-12-22(33)32(11-21-30-31-23(27)34-21)10-16-3-2-14(8-26)6-18(16)25/h2-7,9H,10-12H2,1H3,(H2,27,31)(H,28,29)
InChIKeyLUJLTJVSZVXOQE-UHFFFAOYSA-N
MW511.97 g/mol
LogP4.34
Rot. Bonds8

About N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-2-[2-chloro-5-(2-methyl-1H-imidazol-5-yl)phenyl]sulfanyl-N-[(4-cyano-2-fluorophenyl)methyl]acetamide

N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-2-[2-chloro-5-(2-methyl-1H-imidazol-5-yl)phenyl]sulfanyl-N-[(4-cyano-2-fluorophenyl)methyl]acetamide (PubChem CID 171587951) has the molecular formula C23H19ClFN7O2S and a molecular weight of 511.97 g/mol. Its IUPAC name is N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-2-[2-chloro-5-(2-methyl-1H-imidazol-5-yl)phenyl]sulfanyl-N-[(4-cyano-2-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound NameN-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-2-[2-chloro-5-(2-methyl-1H-imidazol-5-yl)phenyl]sulfanyl-N-[(4-cyano-2-fluorophenyl)methyl]acetamide
PubChem CID171587951
Molecular FormulaC23H19ClFN7O2S
Molecular Weight511.97 g/mol
Exact Mass511.10
IUPAC NameN-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-2-[2-chloro-5-(2-methyl-1H-imidazol-5-yl)phenyl]sulfanyl-N-[(4-cyano-2-fluorophenyl)methyl]acetamide
SMILESCc1ncc(-c2ccc(Cl)c(SCC(=O)N(Cc3nnc(N)o3)Cc3ccc(C#N)cc3F)c2)[nH]1
InChIInChI=1S/C23H19ClFN7O2S/c1-13-28-9-19(29-13)15-4-5-17(24)20(7-15)35-12-22(33)32(11-21-30-31-23(27)34-21)10-16-3-2-14(8-26)6-18(16)25/h2-7,9H,10-12H2,1H3,(H2,27,31)(H,28,29)
InChIKeyLUJLTJVSZVXOQE-UHFFFAOYSA-N
XLogP4.34
TPSA137.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.97
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-2-[2-chloro-5-(2-methyl-1H-imidazol-5-yl)phenyl]sulfanyl-N-[(4-cyano-2-fluorophenyl)methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-2-[2-chloro-5-(2-methyl-1H-imidazol-5-yl)phenyl]sulfanyl-N-[(4-cyano-2-fluorophenyl)methyl]acetamide?
The IUPAC name of N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-2-[2-chloro-5-(2-methyl-1H-imidazol-5-yl)phenyl]sulfanyl-N-[(4-cyano-2-fluorophenyl)methyl]acetamide (CID 171587951) is N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-2-[2-chloro-5-(2-methyl-1H-imidazol-5-yl)phenyl]sulfanyl-N-[(4-cyano-2-fluorophenyl)methyl]acetamide.
What is the SMILES notation for N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-2-[2-chloro-5-(2-methyl-1H-imidazol-5-yl)phenyl]sulfanyl-N-[(4-cyano-2-fluorophenyl)methyl]acetamide?
The canonical SMILES for N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-2-[2-chloro-5-(2-methyl-1H-imidazol-5-yl)phenyl]sulfanyl-N-[(4-cyano-2-fluorophenyl)methyl]acetamide is Cc1ncc(-c2ccc(Cl)c(SCC(=O)N(Cc3nnc(N)o3)Cc3ccc(C#N)cc3F)c2)[nH]1.
What is the InChIKey of N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-2-[2-chloro-5-(2-methyl-1H-imidazol-5-yl)phenyl]sulfanyl-N-[(4-cyano-2-fluorophenyl)methyl]acetamide?
The InChIKey is LUJLTJVSZVXOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN7O2S/c1-13-28-9-19(29-13)15-4-5-17(24)20(7-15)35-12-22(33)32(11-21-30-31-23(27)34-21)10-16-3-2-14(8-26)6-18(16)25/h2-7,9H,10-12H2,1H3,(H2,27,31)(H,28,29).
What are the key properties of N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-2-[2-chloro-5-(2-methyl-1H-imidazol-5-yl)phenyl]sulfanyl-N-[(4-cyano-2-fluorophenyl)methyl]acetamide?
N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-2-[2-chloro-5-(2-methyl-1H-imidazol-5-yl)phenyl]sulfanyl-N-[(4-cyano-2-fluorophenyl)methyl]acetamide has a molecular weight of 511.97 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-2-[2-chloro-5-(2-methyl-1H-imidazol-5-yl)phenyl]sulfanyl-N-[(4-cyano-2-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 171587951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).