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

C18H21ClN4O3S — CID 112842255

IUPACN-[1-(4-chlorophenyl)ethyl]-N-methyl-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCC(c1ccc(Cl)cc1)N(C)C(=O)CSc1nnc(CN2CCCC2=O)o1
InChIInChI=1S/C18H21ClN4O3S/c1-12(13-5-7-14(19)8-6-13)22(2)17(25)11-27-18-21-20-15(26-18)10-23-9-3-4-16(23)24/h5-8,12H,3-4,9-11H2,1-2H3
InChIKeyRLUHDNWNGZNZJM-UHFFFAOYSA-N
MW408.91 g/mol
LogP3.16
Rot. Bonds7

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

N-[1-(4-chlorophenyl)ethyl]-N-methyl-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 112842255) has the molecular formula C18H21ClN4O3S and a molecular weight of 408.91 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)ethyl]-N-methyl-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)ethyl]-N-methyl-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID112842255
Molecular FormulaC18H21ClN4O3S
Molecular Weight408.91 g/mol
Exact Mass408.10
IUPAC NameN-[1-(4-chlorophenyl)ethyl]-N-methyl-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCC(c1ccc(Cl)cc1)N(C)C(=O)CSc1nnc(CN2CCCC2=O)o1
InChIInChI=1S/C18H21ClN4O3S/c1-12(13-5-7-14(19)8-6-13)22(2)17(25)11-27-18-21-20-15(26-18)10-23-9-3-4-16(23)24/h5-8,12H,3-4,9-11H2,1-2H3
InChIKeyRLUHDNWNGZNZJM-UHFFFAOYSA-N
XLogP3.16
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)ethyl]-N-methyl-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[1-(4-chlorophenyl)ethyl]-N-methyl-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 112842255) is N-[1-(4-chlorophenyl)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-(4-chlorophenyl)ethyl]-N-methyl-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[1-(4-chlorophenyl)ethyl]-N-methyl-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is CC(c1ccc(Cl)cc1)N(C)C(=O)CSc1nnc(CN2CCCC2=O)o1.
What is the InChIKey of N-[1-(4-chlorophenyl)ethyl]-N-methyl-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is RLUHDNWNGZNZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O3S/c1-12(13-5-7-14(19)8-6-13)22(2)17(25)11-27-18-21-20-15(26-18)10-23-9-3-4-16(23)24/h5-8,12H,3-4,9-11H2,1-2H3.
What are the key properties of N-[1-(4-chlorophenyl)ethyl]-N-methyl-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-[1-(4-chlorophenyl)ethyl]-N-methyl-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 408.91 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)ethyl]-N-methyl-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 112842255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).