3-[2-[(4-chlorophenyl)methylsulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-5-propan-2-yl-1,2,4-oxadiazole

C19H24ClN3O3S — CID 171148972

IUPAC3-[2-[(4-chlorophenyl)methylsulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-5-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1nc(C23CCCC2CN(S(=O)(=O)Cc2ccc(Cl)cc2)C3)no1
InChIInChI=1S/C19H24ClN3O3S/c1-13(2)17-21-18(22-26-17)19-9-3-4-15(19)10-23(12-19)27(24,25)11-14-5-7-16(20)8-6-14/h5-8,13,15H,3-4,9-12H2,1-2H3
InChIKeySOTYHSGOIRTLBT-UHFFFAOYSA-N
MW409.94 g/mol
LogP3.73
Rot. Bonds5

About 3-[2-[(4-chlorophenyl)methylsulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-5-propan-2-yl-1,2,4-oxadiazole

3-[2-[(4-chlorophenyl)methylsulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-5-propan-2-yl-1,2,4-oxadiazole (PubChem CID 171148972) has the molecular formula C19H24ClN3O3S and a molecular weight of 409.94 g/mol. Its IUPAC name is 3-[2-[(4-chlorophenyl)methylsulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-5-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[2-[(4-chlorophenyl)methylsulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-5-propan-2-yl-1,2,4-oxadiazole
PubChem CID171148972
Molecular FormulaC19H24ClN3O3S
Molecular Weight409.94 g/mol
Exact Mass409.12
IUPAC Name3-[2-[(4-chlorophenyl)methylsulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-5-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1nc(C23CCCC2CN(S(=O)(=O)Cc2ccc(Cl)cc2)C3)no1
InChIInChI=1S/C19H24ClN3O3S/c1-13(2)17-21-18(22-26-17)19-9-3-4-15(19)10-23(12-19)27(24,25)11-14-5-7-16(20)8-6-14/h5-8,13,15H,3-4,9-12H2,1-2H3
InChIKeySOTYHSGOIRTLBT-UHFFFAOYSA-N
XLogP3.73
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.94
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[2-[(4-chlorophenyl)methylsulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-5-propan-2-yl-1,2,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-chlorophenyl)methylsulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-5-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 3-[2-[(4-chlorophenyl)methylsulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-5-propan-2-yl-1,2,4-oxadiazole (CID 171148972) is 3-[2-[(4-chlorophenyl)methylsulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-5-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[2-[(4-chlorophenyl)methylsulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-5-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-[2-[(4-chlorophenyl)methylsulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-5-propan-2-yl-1,2,4-oxadiazole is CC(C)c1nc(C23CCCC2CN(S(=O)(=O)Cc2ccc(Cl)cc2)C3)no1.
What is the InChIKey of 3-[2-[(4-chlorophenyl)methylsulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-5-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is SOTYHSGOIRTLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O3S/c1-13(2)17-21-18(22-26-17)19-9-3-4-15(19)10-23(12-19)27(24,25)11-14-5-7-16(20)8-6-14/h5-8,13,15H,3-4,9-12H2,1-2H3.
What are the key properties of 3-[2-[(4-chlorophenyl)methylsulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-5-propan-2-yl-1,2,4-oxadiazole?
3-[2-[(4-chlorophenyl)methylsulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-5-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 409.94 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-chlorophenyl)methylsulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-5-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 171148972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).