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

C21H28N4O3S — CID 112776770

IUPACN-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCC(C)Cc1ccc(C(C)NC(=O)CSc2nnc(CN3CCCC3=O)o2)cc1
InChIInChI=1S/C21H28N4O3S/c1-14(2)11-16-6-8-17(9-7-16)15(3)22-18(26)13-29-21-24-23-19(28-21)12-25-10-4-5-20(25)27/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,22,26)
InChIKeyOUSSGLMOJWYHKA-UHFFFAOYSA-N
MW416.55 g/mol
LogP3.36
Rot. Bonds9

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

N-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 112776770) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is N-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID112776770
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC NameN-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCC(C)Cc1ccc(C(C)NC(=O)CSc2nnc(CN3CCCC3=O)o2)cc1
InChIInChI=1S/C21H28N4O3S/c1-14(2)11-16-6-8-17(9-7-16)15(3)22-18(26)13-29-21-24-23-19(28-21)12-25-10-4-5-20(25)27/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,22,26)
InChIKeyOUSSGLMOJWYHKA-UHFFFAOYSA-N
XLogP3.36
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 39921985
N-[1-(4-chlorophenyl)ethyl]-N-methyl-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 112842255
2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
CID 7376830
N-[(1S,2S)-2-methylcyclohexyl]-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 8012658
N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 9162465
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
CID 4820905
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 2941372
N-benzyl-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 42885683
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[[5-(pyrrolidin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9361695
2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 102629870
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
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
CID 7845641

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 112776770) is N-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is CC(C)Cc1ccc(C(C)NC(=O)CSc2nnc(CN3CCCC3=O)o2)cc1.
What is the InChIKey of N-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is OUSSGLMOJWYHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-14(2)11-16-6-8-17(9-7-16)15(3)22-18(26)13-29-21-24-23-19(28-21)12-25-10-4-5-20(25)27/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,22,26).
What are the key properties of N-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 416.55 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 112776770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).