2-[(3aS,6aR)-1-(oxolan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole

C12H18N4OS — CID 131642313

IUPAC2-[(3aS,6aR)-1-(oxolan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole
SMILESc1nnc(N2CC[C@@H]3[C@@H]2CCN3C2CCOC2)s1
InChIInChI=1S/C12H18N4OS/c1-4-15(9-3-6-17-7-9)10-2-5-16(11(1)10)12-14-13-8-18-12/h8-11H,1-7H2/t9?,10-,11+/m1/s1
InChIKeyYYFADOZUJLHIJO-ZOCYIJKUSA-N
MW266.37 g/mol
LogP0.98
Rot. Bonds2

About 2-[(3aS,6aR)-1-(oxolan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole

2-[(3aS,6aR)-1-(oxolan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole (PubChem CID 131642313) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is 2-[(3aS,6aR)-1-(oxolan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(3aS,6aR)-1-(oxolan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole
PubChem CID131642313
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC Name2-[(3aS,6aR)-1-(oxolan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole
SMILESc1nnc(N2CC[C@@H]3[C@@H]2CCN3C2CCOC2)s1
InChIInChI=1S/C12H18N4OS/c1-4-15(9-3-6-17-7-9)10-2-5-16(11(1)10)12-14-13-8-18-12/h8-11H,1-7H2/t9?,10-,11+/m1/s1
InChIKeyYYFADOZUJLHIJO-ZOCYIJKUSA-N
XLogP0.98
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(3aS,6aR)-1-(oxolan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole with MolForge

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Related Compounds

2-[(3aR,6aS)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole
CID 97386551
2-[(3aS,6aR)-1-[(5-methylfuran-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole
CID 97378606
2-[(3aR,6aR)-1-[(5-methylfuran-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole
CID 125196451
[(3aR,6aS)-1-(1,3,4-thiadiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-pyridin-4-ylmethanone
CID 97378610
1-[(3aS,6aR)-1-(1,3,4-thiadiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-cyclopentylethanone
CID 124795871
2-[(3aS,6aR)-4-butylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole
CID 124819996
N-[[4-(1,3,4-thiadiazol-2-yl)morpholin-3-yl]methyl]ethanamine
CID 83105363
N-[[4-(1,3,4-thiadiazol-2-yl)morpholin-3-yl]methyl]propan-2-amine
CID 83105398
[(3aS,6aR)-1-(1,3,4-thiadiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1H-pyrrol-2-yl)methanone
CID 133136346
(3aR,7aR)-1-(oxolan-3-yl)-4-(pyridin-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 133141124
2-methyl-1-(1,3,4-thiadiazol-2-yl)piperidin-4-amine
CID 115313434
(3aS,8aR)-5-[(3R)-oxolan-3-yl]-2-(1,3,4-thiadiazol-2-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 97459761

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-1-(oxolan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-[(3aS,6aR)-1-(oxolan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole (CID 131642313) is 2-[(3aS,6aR)-1-(oxolan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(3aS,6aR)-1-(oxolan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[(3aS,6aR)-1-(oxolan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole is c1nnc(N2CC[C@@H]3[C@@H]2CCN3C2CCOC2)s1.
What is the InChIKey of 2-[(3aS,6aR)-1-(oxolan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole?
The InChIKey is YYFADOZUJLHIJO-ZOCYIJKUSA-N. The full InChI is InChI=1S/C12H18N4OS/c1-4-15(9-3-6-17-7-9)10-2-5-16(11(1)10)12-14-13-8-18-12/h8-11H,1-7H2/t9?,10-,11+/m1/s1.
What are the key properties of 2-[(3aS,6aR)-1-(oxolan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole?
2-[(3aS,6aR)-1-(oxolan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole has a molecular weight of 266.37 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aR)-1-(oxolan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 131642313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).