N-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-[(3S)-1-cyanopyrrolidin-3-yl]acetamide

C15H14ClN5O2 — CID 142314447

IUPACN-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-[(3S)-1-cyanopyrrolidin-3-yl]acetamide
SMILESN#CN1CC[C@@H](CC(=O)Nc2nnc(-c3cccc(Cl)c3)o2)C1
InChIInChI=1S/C15H14ClN5O2/c16-12-3-1-2-11(7-12)14-19-20-15(23-14)18-13(22)6-10-4-5-21(8-10)9-17/h1-3,7,10H,4-6,8H2,(H,18,20,22)/t10-/m0/s1
InChIKeyXMJJHIFQFKSSEW-JTQLQIEISA-N
MW331.76 g/mol
LogP2.52
Rot. Bonds4

About N-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-[(3S)-1-cyanopyrrolidin-3-yl]acetamide

N-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-[(3S)-1-cyanopyrrolidin-3-yl]acetamide (PubChem CID 142314447) has the molecular formula C15H14ClN5O2 and a molecular weight of 331.76 g/mol. Its IUPAC name is N-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-[(3S)-1-cyanopyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-[(3S)-1-cyanopyrrolidin-3-yl]acetamide
PubChem CID142314447
Molecular FormulaC15H14ClN5O2
Molecular Weight331.76 g/mol
Exact Mass331.08
IUPAC NameN-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-[(3S)-1-cyanopyrrolidin-3-yl]acetamide
SMILESN#CN1CC[C@@H](CC(=O)Nc2nnc(-c3cccc(Cl)c3)o2)C1
InChIInChI=1S/C15H14ClN5O2/c16-12-3-1-2-11(7-12)14-19-20-15(23-14)18-13(22)6-10-4-5-21(8-10)9-17/h1-3,7,10H,4-6,8H2,(H,18,20,22)/t10-/m0/s1
InChIKeyXMJJHIFQFKSSEW-JTQLQIEISA-N
XLogP2.52
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-(5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl)benzamide
CID 4128171
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CID 658858
4-chloro-N-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
CID 805087
1-[5-(4-Chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-cyclohexylurea
CID 2444737
N-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-cyanoacetamide
CID 155530097
N-(5-phenyl-1,3,4-oxadiazol-2-yl)isobutyramide
CID 4533299
US11014912, Example 49
CID 142314460
1-Butyl-3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]urea
CID 2126799
3-chloro-N-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 4143673
N-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexanecarboxamide
CID 4160355
N-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]pentanamide
CID 4399261
3-chloro-N-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 4615783

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-[(3S)-1-cyanopyrrolidin-3-yl]acetamide?
The IUPAC name of N-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-[(3S)-1-cyanopyrrolidin-3-yl]acetamide (CID 142314447) is N-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-[(3S)-1-cyanopyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-[(3S)-1-cyanopyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-[(3S)-1-cyanopyrrolidin-3-yl]acetamide is N#CN1CC[C@@H](CC(=O)Nc2nnc(-c3cccc(Cl)c3)o2)C1.
What is the InChIKey of N-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-[(3S)-1-cyanopyrrolidin-3-yl]acetamide?
The InChIKey is XMJJHIFQFKSSEW-JTQLQIEISA-N. The full InChI is InChI=1S/C15H14ClN5O2/c16-12-3-1-2-11(7-12)14-19-20-15(23-14)18-13(22)6-10-4-5-21(8-10)9-17/h1-3,7,10H,4-6,8H2,(H,18,20,22)/t10-/m0/s1.
What are the key properties of N-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-[(3S)-1-cyanopyrrolidin-3-yl]acetamide?
N-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-[(3S)-1-cyanopyrrolidin-3-yl]acetamide has a molecular weight of 331.76 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-[(3S)-1-cyanopyrrolidin-3-yl]acetamide is sourced from PubChem (CID 142314447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).