N-(2-bicyclo[2.2.1]heptanyl)-2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C18H20ClN3O3S — CID 3160174

IUPACN-(2-bicyclo[2.2.1]heptanyl)-2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(COc2ccc(Cl)cc2)o1)NC1CC2CCC1C2
InChIInChI=1S/C18H20ClN3O3S/c19-13-3-5-14(6-4-13)24-9-17-21-22-18(25-17)26-10-16(23)20-15-8-11-1-2-12(15)7-11/h3-6,11-12,15H,1-2,7-10H2,(H,20,23)
InChIKeyVBGSDXCUDCUKCY-UHFFFAOYSA-N
MW393.90 g/mol
LogP3.70
Rot. Bonds7

About N-(2-bicyclo[2.2.1]heptanyl)-2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-(2-bicyclo[2.2.1]heptanyl)-2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 3160174) has the molecular formula C18H20ClN3O3S and a molecular weight of 393.90 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]heptanyl)-2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]heptanyl)-2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID3160174
Molecular FormulaC18H20ClN3O3S
Molecular Weight393.90 g/mol
Exact Mass393.09
IUPAC NameN-(2-bicyclo[2.2.1]heptanyl)-2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(COc2ccc(Cl)cc2)o1)NC1CC2CCC1C2
InChIInChI=1S/C18H20ClN3O3S/c19-13-3-5-14(6-4-13)24-9-17-21-22-18(25-17)26-10-16(23)20-15-8-11-1-2-12(15)7-11/h3-6,11-12,15H,1-2,7-10H2,(H,20,23)
InChIKeyVBGSDXCUDCUKCY-UHFFFAOYSA-N
XLogP3.70
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.90
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]heptanyl)-2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-bicyclo[2.2.1]heptanyl)-2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 3160174) is N-(2-bicyclo[2.2.1]heptanyl)-2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-bicyclo[2.2.1]heptanyl)-2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-bicyclo[2.2.1]heptanyl)-2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)NC1CC2CCC1C2.
What is the InChIKey of N-(2-bicyclo[2.2.1]heptanyl)-2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is VBGSDXCUDCUKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3S/c19-13-3-5-14(6-4-13)24-9-17-21-22-18(25-17)26-10-16(23)20-15-8-11-1-2-12(15)7-11/h3-6,11-12,15H,1-2,7-10H2,(H,20,23).
What are the key properties of N-(2-bicyclo[2.2.1]heptanyl)-2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-(2-bicyclo[2.2.1]heptanyl)-2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 393.90 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]heptanyl)-2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 3160174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).