6-[5-[1-(3-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-3-propan-2-yl-1H-benzimidazol-2-one

C22H20ClN5O3 — CID 53065739

IUPAC6-[5-[1-(3-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-3-propan-2-yl-1H-benzimidazol-2-one
SMILESCC(C)n1c(=O)[nH]c2cc(-c3noc(C4CC(=O)N(c5cccc(Cl)c5)C4)n3)ccc21
InChIInChI=1S/C22H20ClN5O3/c1-12(2)28-18-7-6-13(8-17(18)24-22(28)30)20-25-21(31-26-20)14-9-19(29)27(11-14)16-5-3-4-15(23)10-16/h3-8,10,12,14H,9,11H2,1-2H3,(H,24,30)
InChIKeyBKBCMTRLNRNBHE-UHFFFAOYSA-N
MW437.89 g/mol
LogP4.13
Rot. Bonds4

About 6-[5-[1-(3-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-3-propan-2-yl-1H-benzimidazol-2-one

6-[5-[1-(3-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-3-propan-2-yl-1H-benzimidazol-2-one (PubChem CID 53065739) has the molecular formula C22H20ClN5O3 and a molecular weight of 437.89 g/mol. Its IUPAC name is 6-[5-[1-(3-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-3-propan-2-yl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-[5-[1-(3-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-3-propan-2-yl-1H-benzimidazol-2-one
PubChem CID53065739
Molecular FormulaC22H20ClN5O3
Molecular Weight437.89 g/mol
Exact Mass437.13
IUPAC Name6-[5-[1-(3-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-3-propan-2-yl-1H-benzimidazol-2-one
SMILESCC(C)n1c(=O)[nH]c2cc(-c3noc(C4CC(=O)N(c5cccc(Cl)c5)C4)n3)ccc21
InChIInChI=1S/C22H20ClN5O3/c1-12(2)28-18-7-6-13(8-17(18)24-22(28)30)20-25-21(31-26-20)14-9-19(29)27(11-14)16-5-3-4-15(23)10-16/h3-8,10,12,14H,9,11H2,1-2H3,(H,24,30)
InChIKeyBKBCMTRLNRNBHE-UHFFFAOYSA-N
XLogP4.13
TPSA97.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.89
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[1-(3-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-3-propan-2-yl-1H-benzimidazol-2-one?
The IUPAC name of 6-[5-[1-(3-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-3-propan-2-yl-1H-benzimidazol-2-one (CID 53065739) is 6-[5-[1-(3-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-3-propan-2-yl-1H-benzimidazol-2-one.
What is the SMILES notation for 6-[5-[1-(3-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-3-propan-2-yl-1H-benzimidazol-2-one?
The canonical SMILES for 6-[5-[1-(3-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-3-propan-2-yl-1H-benzimidazol-2-one is CC(C)n1c(=O)[nH]c2cc(-c3noc(C4CC(=O)N(c5cccc(Cl)c5)C4)n3)ccc21.
What is the InChIKey of 6-[5-[1-(3-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-3-propan-2-yl-1H-benzimidazol-2-one?
The InChIKey is BKBCMTRLNRNBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O3/c1-12(2)28-18-7-6-13(8-17(18)24-22(28)30)20-25-21(31-26-20)14-9-19(29)27(11-14)16-5-3-4-15(23)10-16/h3-8,10,12,14H,9,11H2,1-2H3,(H,24,30).
What are the key properties of 6-[5-[1-(3-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-3-propan-2-yl-1H-benzimidazol-2-one?
6-[5-[1-(3-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-3-propan-2-yl-1H-benzimidazol-2-one has a molecular weight of 437.89 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[1-(3-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-3-propan-2-yl-1H-benzimidazol-2-one is sourced from PubChem (CID 53065739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).