(3aS,6aS)-5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide

C15H17N3O3S — CID 162631030

IUPAC(3aS,6aS)-5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide
SMILESO=S1(=O)CC[C@H]2CN(Cc3noc(-c4ccccc4)n3)C[C@H]21
InChIInChI=1S/C15H17N3O3S/c19-22(20)7-6-12-8-18(9-13(12)22)10-14-16-15(21-17-14)11-4-2-1-3-5-11/h1-5,12-13H,6-10H2/t12-,13+/m0/s1
InChIKeyIVJSDCSFCQUJCB-QWHCGFSZSA-N
MW319.39 g/mol
LogP1.36
Rot. Bonds3

About (3aS,6aS)-5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide

(3aS,6aS)-5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide (PubChem CID 162631030) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is (3aS,6aS)-5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide.

Molecular Properties

Compound Name(3aS,6aS)-5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide
PubChem CID162631030
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name(3aS,6aS)-5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide
SMILESO=S1(=O)CC[C@H]2CN(Cc3noc(-c4ccccc4)n3)C[C@H]21
InChIInChI=1S/C15H17N3O3S/c19-22(20)7-6-12-8-18(9-13(12)22)10-14-16-15(21-17-14)11-4-2-1-3-5-11/h1-5,12-13H,6-10H2/t12-,13+/m0/s1
InChIKeyIVJSDCSFCQUJCB-QWHCGFSZSA-N
XLogP1.36
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aS,6aS)-5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide with MolForge

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Related Compounds

(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-ol
CID 78963265
1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-amine
CID 62068171
1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-3-carboxylic acid
CID 63032406
N-methyl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-amine
CID 62545982
[1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]methanamine;hydrochloride
CID 119915596
3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-5-(4-fluorophenyl)-1,2,4-oxadiazole
CID 60917127
1-[1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-yl]ethane-1,2-diol
CID 137340212
3,3-dimethyl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-amine
CID 120774254
(3aS,6aS)-5-(9H-fluoren-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide
CID 157019842
2-chloro-N-[(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-yl]benzamide
CID 98042268
1-benzyl-3-[(3S)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-yl]urea
CID 98042276
(3S,4R)-1-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3,4-diol
CID 79420529

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide?
The IUPAC name of (3aS,6aS)-5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide (CID 162631030) is (3aS,6aS)-5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide.
What is the SMILES notation for (3aS,6aS)-5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide?
The canonical SMILES for (3aS,6aS)-5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide is O=S1(=O)CC[C@H]2CN(Cc3noc(-c4ccccc4)n3)C[C@H]21.
What is the InChIKey of (3aS,6aS)-5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide?
The InChIKey is IVJSDCSFCQUJCB-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H17N3O3S/c19-22(20)7-6-12-8-18(9-13(12)22)10-14-16-15(21-17-14)11-4-2-1-3-5-11/h1-5,12-13H,6-10H2/t12-,13+/m0/s1.
What are the key properties of (3aS,6aS)-5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide?
(3aS,6aS)-5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide has a molecular weight of 319.39 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide is sourced from PubChem (CID 162631030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).