N-[3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(3-methoxyphenyl)propanamide

C21H28N4O5S — CID 171144808

IUPACN-[3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(3-methoxyphenyl)propanamide
SMILESCOc1cccc(CCC(=O)NC2CC3CN(S(C)(=O)=O)CC3(c3nc(C)no3)C2)c1
InChIInChI=1S/C21H28N4O5S/c1-14-22-20(30-24-14)21-11-17(10-16(21)12-25(13-21)31(3,27)28)23-19(26)8-7-15-5-4-6-18(9-15)29-2/h4-6,9,16-17H,7-8,10-13H2,1-3H3,(H,23,26)
InChIKeyMFPGRCBTBCODSR-UHFFFAOYSA-N
MW448.55 g/mol
LogP1.43
Rot. Bonds7

About N-[3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(3-methoxyphenyl)propanamide

N-[3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(3-methoxyphenyl)propanamide (PubChem CID 171144808) has the molecular formula C21H28N4O5S and a molecular weight of 448.55 g/mol. Its IUPAC name is N-[3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(3-methoxyphenyl)propanamide.

Molecular Properties

Compound NameN-[3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(3-methoxyphenyl)propanamide
PubChem CID171144808
Molecular FormulaC21H28N4O5S
Molecular Weight448.55 g/mol
Exact Mass448.18
IUPAC NameN-[3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(3-methoxyphenyl)propanamide
SMILESCOc1cccc(CCC(=O)NC2CC3CN(S(C)(=O)=O)CC3(c3nc(C)no3)C2)c1
InChIInChI=1S/C21H28N4O5S/c1-14-22-20(30-24-14)21-11-17(10-16(21)12-25(13-21)31(3,27)28)23-19(26)8-7-15-5-4-6-18(9-15)29-2/h4-6,9,16-17H,7-8,10-13H2,1-3H3,(H,23,26)
InChIKeyMFPGRCBTBCODSR-UHFFFAOYSA-N
XLogP1.43
TPSA114.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(3-methoxyphenyl)propanamide with MolForge

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Related Compounds

N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(4-methoxyphenyl)propanamide
CID 146072934
N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-methylbutanamide
CID 146072988
N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]cyclopent-3-ene-1-carboxamide
CID 146073082
1-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(2-methylpropyl)urea
CID 146072984
N-[(3aR,5R,6aR)-2-(2-methoxyacetyl)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-(4-methoxyphenyl)acetamide
CID 146072889
N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-(3-fluorophenyl)acetamide
CID 146072926
N-[3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2,4-dimethoxybenzamide
CID 171144776
N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2,4-dimethoxybenzamide
CID 146072929
N-[2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]methanesulfonamide
CID 171149004
1-[(3aR,5R,6aR)-2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-propan-2-ylurea
CID 146073273
N-[2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]cyclobutanecarboxamide
CID 171148838
methyl 4-[3-(3-methoxyphenyl)propanoylamino]piperidine-1-carboxylate
CID 110821761

Frequently Asked Questions

What is the IUPAC name of N-[3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(3-methoxyphenyl)propanamide?
The IUPAC name of N-[3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(3-methoxyphenyl)propanamide (CID 171144808) is N-[3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(3-methoxyphenyl)propanamide.
What is the SMILES notation for N-[3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(3-methoxyphenyl)propanamide?
The canonical SMILES for N-[3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(3-methoxyphenyl)propanamide is COc1cccc(CCC(=O)NC2CC3CN(S(C)(=O)=O)CC3(c3nc(C)no3)C2)c1.
What is the InChIKey of N-[3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(3-methoxyphenyl)propanamide?
The InChIKey is MFPGRCBTBCODSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5S/c1-14-22-20(30-24-14)21-11-17(10-16(21)12-25(13-21)31(3,27)28)23-19(26)8-7-15-5-4-6-18(9-15)29-2/h4-6,9,16-17H,7-8,10-13H2,1-3H3,(H,23,26).
What are the key properties of N-[3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(3-methoxyphenyl)propanamide?
N-[3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(3-methoxyphenyl)propanamide has a molecular weight of 448.55 g/mol, XLogP of 1.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(3-methoxyphenyl)propanamide is sourced from PubChem (CID 171144808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).