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

C16H26N4S — CID 97075925

IUPAC2-[(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
SMILESCC(C)(C)c1nnc(N2C[C@@H]3CN4CCCC[C@@H]4[C@@H]3C2)s1
InChIInChI=1S/C16H26N4S/c1-16(2,3)14-17-18-15(21-14)20-9-11-8-19-7-5-4-6-13(19)12(11)10-20/h11-13H,4-10H2,1-3H3/t11-,12+,13+/m0/s1
InChIKeyYMQASIMLPOXXKV-YNEHKIRRSA-N
MW306.48 g/mol
LogP2.76
Rot. Bonds1

About 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

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 (PubChem CID 97075925) has the molecular formula C16H26N4S and a molecular weight of 306.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID97075925
Molecular FormulaC16H26N4S
Molecular Weight306.48 g/mol
Exact Mass306.19
IUPAC Name2-[(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
SMILESCC(C)(C)c1nnc(N2C[C@@H]3CN4CCCC[C@@H]4[C@@H]3C2)s1
InChIInChI=1S/C16H26N4S/c1-16(2,3)14-17-18-15(21-14)20-9-11-8-19-7-5-4-6-13(19)12(11)10-20/h11-13H,4-10H2,1-3H3/t11-,12+,13+/m0/s1
InChIKeyYMQASIMLPOXXKV-YNEHKIRRSA-N
XLogP2.76
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1nnc(N2C[C@@H]3CN4CCCC[C@@H]4[C@@H]3C2)s1.
What is the InChIKey of 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?
The InChIKey is YMQASIMLPOXXKV-YNEHKIRRSA-N. The full InChI is InChI=1S/C16H26N4S/c1-16(2,3)14-17-18-15(21-14)20-9-11-8-19-7-5-4-6-13(19)12(11)10-20/h11-13H,4-10H2,1-3H3/t11-,12+,13+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 306.48 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 97075925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).