5-[(3aR,9aR,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-3-cyclopropyl-1,2,4-thiadiazole

C15H22N4S — CID 100874263

IUPAC5-[(3aR,9aR,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-3-cyclopropyl-1,2,4-thiadiazole
SMILESC1CCN2C[C@@H]3CN(c4nc(C5CC5)ns4)C[C@H]3[C@H]2C1
InChIInChI=1S/C15H22N4S/c1-2-6-18-7-11-8-19(9-12(11)13(18)3-1)15-16-14(17-20-15)10-4-5-10/h10-13H,1-9H2/t11-,12-,13-/m1/s1
InChIKeyJGQNPBPDGGRKOD-JHJVBQTASA-N
MW290.44 g/mol
LogP2.34
Rot. Bonds2

About 5-[(3aR,9aR,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-3-cyclopropyl-1,2,4-thiadiazole

5-[(3aR,9aR,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-3-cyclopropyl-1,2,4-thiadiazole (PubChem CID 100874263) has the molecular formula C15H22N4S and a molecular weight of 290.44 g/mol. Its IUPAC name is 5-[(3aR,9aR,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-3-cyclopropyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[(3aR,9aR,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-3-cyclopropyl-1,2,4-thiadiazole
PubChem CID100874263
Molecular FormulaC15H22N4S
Molecular Weight290.44 g/mol
Exact Mass290.16
IUPAC Name5-[(3aR,9aR,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-3-cyclopropyl-1,2,4-thiadiazole
SMILESC1CCN2C[C@@H]3CN(c4nc(C5CC5)ns4)C[C@H]3[C@H]2C1
InChIInChI=1S/C15H22N4S/c1-2-6-18-7-11-8-19(9-12(11)13(18)3-1)15-16-14(17-20-15)10-4-5-10/h10-13H,1-9H2/t11-,12-,13-/m1/s1
InChIKeyJGQNPBPDGGRKOD-JHJVBQTASA-N
XLogP2.34
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.44
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[(3aR,9aR,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-3-cyclopropyl-1,2,4-thiadiazole with MolForge

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Related Compounds

2-[(3aS,9aR,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-5-tert-butyl-1,3,4-thiadiazole
CID 97075925
3-cyclopropyl-5-[(3R)-3-fluoropiperidin-1-yl]-1,2,4-thiadiazole
CID 129349568
3-cyclohexyl-5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)azetidin-1-yl]-1,2,4-thiadiazole
CID 138019483
3-cyclopropyl-5-(4-cyclopropylidenepiperidin-1-yl)-1,2,4-thiadiazole
CID 121184324
1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-N-methylpiperidin-3-amine
CID 65276097
1-[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]-N-methylmethanamine
CID 65276256
(3S,4S)-1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-4-(oxolan-3-yl)pyrrolidine-3-carboxylic acid
CID 167781489
3-cyclopropyl-5-(4,4-difluoropiperidin-1-yl)-1,2,4-thiadiazole
CID 121184656
[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-4-methylpiperidin-3-yl]methanamine
CID 114961737
ethyl 1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperidine-3-carboxylate
CID 65275419
3-cyclohexyl-5-[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]-1,2,4-thiadiazole
CID 164630168
3-cyclohexyl-5-[3-(methylsulfonylmethyl)piperidin-1-yl]-1,2,4-thiadiazole
CID 128850076

Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,9aR,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-3-cyclopropyl-1,2,4-thiadiazole?
The IUPAC name of 5-[(3aR,9aR,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-3-cyclopropyl-1,2,4-thiadiazole (CID 100874263) is 5-[(3aR,9aR,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-3-cyclopropyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-[(3aR,9aR,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-3-cyclopropyl-1,2,4-thiadiazole?
The canonical SMILES for 5-[(3aR,9aR,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-3-cyclopropyl-1,2,4-thiadiazole is C1CCN2C[C@@H]3CN(c4nc(C5CC5)ns4)C[C@H]3[C@H]2C1.
What is the InChIKey of 5-[(3aR,9aR,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-3-cyclopropyl-1,2,4-thiadiazole?
The InChIKey is JGQNPBPDGGRKOD-JHJVBQTASA-N. The full InChI is InChI=1S/C15H22N4S/c1-2-6-18-7-11-8-19(9-12(11)13(18)3-1)15-16-14(17-20-15)10-4-5-10/h10-13H,1-9H2/t11-,12-,13-/m1/s1.
What are the key properties of 5-[(3aR,9aR,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-3-cyclopropyl-1,2,4-thiadiazole?
5-[(3aR,9aR,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-3-cyclopropyl-1,2,4-thiadiazole has a molecular weight of 290.44 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,9aR,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-3-cyclopropyl-1,2,4-thiadiazole is sourced from PubChem (CID 100874263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).