[(3aS,6aS)-3a-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone

C17H22N4O2S — CID 122139148

IUPAC[(3aS,6aS)-3a-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
SMILESCc1ncsc1C(=O)N1C[C@H]2CCC[C@@]2(c2nc(C(C)C)no2)C1
InChIInChI=1S/C17H22N4O2S/c1-10(2)14-19-16(23-20-14)17-6-4-5-12(17)7-21(8-17)15(22)13-11(3)18-9-24-13/h9-10,12H,4-8H2,1-3H3/t12-,17-/m1/s1
InChIKeyRSXPRQCHXGQIRH-SJKOYZFVSA-N
MW346.46 g/mol
LogP3.15
Rot. Bonds3

About [(3aS,6aS)-3a-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone

[(3aS,6aS)-3a-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone (PubChem CID 122139148) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is [(3aS,6aS)-3a-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aS)-3a-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
PubChem CID122139148
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name[(3aS,6aS)-3a-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
SMILESCc1ncsc1C(=O)N1C[C@H]2CCC[C@@]2(c2nc(C(C)C)no2)C1
InChIInChI=1S/C17H22N4O2S/c1-10(2)14-19-16(23-20-14)17-6-4-5-12(17)7-21(8-17)15(22)13-11(3)18-9-24-13/h9-10,12H,4-8H2,1-3H3/t12-,17-/m1/s1
InChIKeyRSXPRQCHXGQIRH-SJKOYZFVSA-N
XLogP3.15
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3aS,6aS)-3a-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-3a-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [(3aS,6aS)-3a-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone (CID 122139148) is [(3aS,6aS)-3a-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [(3aS,6aS)-3a-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [(3aS,6aS)-3a-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone is Cc1ncsc1C(=O)N1C[C@H]2CCC[C@@]2(c2nc(C(C)C)no2)C1.
What is the InChIKey of [(3aS,6aS)-3a-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?
The InChIKey is RSXPRQCHXGQIRH-SJKOYZFVSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-10(2)14-19-16(23-20-14)17-6-4-5-12(17)7-21(8-17)15(22)13-11(3)18-9-24-13/h9-10,12H,4-8H2,1-3H3/t12-,17-/m1/s1.
What are the key properties of [(3aS,6aS)-3a-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?
[(3aS,6aS)-3a-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone has a molecular weight of 346.46 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-3a-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 122139148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).