N-[1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C20H22N4O4S — CID 112842254

IUPACN-[1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCC(c1cc2ccccc2o1)N(C)C(=O)CSc1nnc(CN2CCCC2=O)o1
InChIInChI=1S/C20H22N4O4S/c1-13(16-10-14-6-3-4-7-15(14)27-16)23(2)19(26)12-29-20-22-21-17(28-20)11-24-9-5-8-18(24)25/h3-4,6-7,10,13H,5,8-9,11-12H2,1-2H3
InChIKeyONRCGCMVMHOYMG-UHFFFAOYSA-N
MW414.49 g/mol
LogP3.25
Rot. Bonds7

About N-[1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-[1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 112842254) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is N-[1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID112842254
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC NameN-[1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCC(c1cc2ccccc2o1)N(C)C(=O)CSc1nnc(CN2CCCC2=O)o1
InChIInChI=1S/C20H22N4O4S/c1-13(16-10-14-6-3-4-7-15(14)27-16)23(2)19(26)12-29-20-22-21-17(28-20)11-24-9-5-8-18(24)25/h3-4,6-7,10,13H,5,8-9,11-12H2,1-2H3
InChIKeyONRCGCMVMHOYMG-UHFFFAOYSA-N
XLogP3.25
TPSA92.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 112842254) is N-[1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is CC(c1cc2ccccc2o1)N(C)C(=O)CSc1nnc(CN2CCCC2=O)o1.
What is the InChIKey of N-[1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is ONRCGCMVMHOYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-13(16-10-14-6-3-4-7-15(14)27-16)23(2)19(26)12-29-20-22-21-17(28-20)11-24-9-5-8-18(24)25/h3-4,6-7,10,13H,5,8-9,11-12H2,1-2H3.
What are the key properties of N-[1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-[1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 414.49 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 112842254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).