4-(4-chlorophenyl)sulfanyl-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]butanamide

C22H21ClN4O3S — CID 90603905

IUPAC4-(4-chlorophenyl)sulfanyl-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]butanamide
SMILESO=C(CCCSc1ccc(Cl)cc1)Nc1nnc(C2CC(=O)N(c3ccccc3)C2)o1
InChIInChI=1S/C22H21ClN4O3S/c23-16-8-10-18(11-9-16)31-12-4-7-19(28)24-22-26-25-21(30-22)15-13-20(29)27(14-15)17-5-2-1-3-6-17/h1-3,5-6,8-11,15H,4,7,12-14H2,(H,24,26,28)
InChIKeyFSPMREPMETWECI-UHFFFAOYSA-N
MW456.96 g/mol
LogP4.75
Rot. Bonds8

About 4-(4-chlorophenyl)sulfanyl-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]butanamide

4-(4-chlorophenyl)sulfanyl-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]butanamide (PubChem CID 90603905) has the molecular formula C22H21ClN4O3S and a molecular weight of 456.96 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]butanamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]butanamide
PubChem CID90603905
Molecular FormulaC22H21ClN4O3S
Molecular Weight456.96 g/mol
Exact Mass456.10
IUPAC Name4-(4-chlorophenyl)sulfanyl-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]butanamide
SMILESO=C(CCCSc1ccc(Cl)cc1)Nc1nnc(C2CC(=O)N(c3ccccc3)C2)o1
InChIInChI=1S/C22H21ClN4O3S/c23-16-8-10-18(11-9-16)31-12-4-7-19(28)24-22-26-25-21(30-22)15-13-20(29)27(14-15)17-5-2-1-3-6-17/h1-3,5-6,8-11,15H,4,7,12-14H2,(H,24,26,28)
InChIKeyFSPMREPMETWECI-UHFFFAOYSA-N
XLogP4.75
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.96
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]butanamide?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]butanamide (CID 90603905) is 4-(4-chlorophenyl)sulfanyl-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]butanamide.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]butanamide?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]butanamide is O=C(CCCSc1ccc(Cl)cc1)Nc1nnc(C2CC(=O)N(c3ccccc3)C2)o1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]butanamide?
The InChIKey is FSPMREPMETWECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O3S/c23-16-8-10-18(11-9-16)31-12-4-7-19(28)24-22-26-25-21(30-22)15-13-20(29)27(14-15)17-5-2-1-3-6-17/h1-3,5-6,8-11,15H,4,7,12-14H2,(H,24,26,28).
What are the key properties of 4-(4-chlorophenyl)sulfanyl-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]butanamide?
4-(4-chlorophenyl)sulfanyl-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]butanamide has a molecular weight of 456.96 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]butanamide is sourced from PubChem (CID 90603905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).