6-tert-butyl-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole

C15H21N7S — CID 95305570

IUPAC6-tert-butyl-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole
SMILESCC(C)(C)c1cn2nc(N3CCC[C@@H]3Cn3cncn3)sc2n1
InChIInChI=1S/C15H21N7S/c1-15(2,3)12-8-22-13(18-12)23-14(19-22)21-6-4-5-11(21)7-20-10-16-9-17-20/h8-11H,4-7H2,1-3H3/t11-/m1/s1
InChIKeyYAUWKQWVSJRYAB-LLVKDONJSA-N
MW331.45 g/mol
LogP2.35
Rot. Bonds3

About 6-tert-butyl-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole

6-tert-butyl-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 95305570) has the molecular formula C15H21N7S and a molecular weight of 331.45 g/mol. Its IUPAC name is 6-tert-butyl-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-tert-butyl-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole
PubChem CID95305570
Molecular FormulaC15H21N7S
Molecular Weight331.45 g/mol
Exact Mass331.16
IUPAC Name6-tert-butyl-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole
SMILESCC(C)(C)c1cn2nc(N3CCC[C@@H]3Cn3cncn3)sc2n1
InChIInChI=1S/C15H21N7S/c1-15(2,3)12-8-22-13(18-12)23-14(19-22)21-6-4-5-11(21)7-20-10-16-9-17-20/h8-11H,4-7H2,1-3H3/t11-/m1/s1
InChIKeyYAUWKQWVSJRYAB-LLVKDONJSA-N
XLogP2.35
TPSA64.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.45
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-tert-butyl-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 6-tert-butyl-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole (CID 95305570) is 6-tert-butyl-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-tert-butyl-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 6-tert-butyl-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole is CC(C)(C)c1cn2nc(N3CCC[C@@H]3Cn3cncn3)sc2n1.
What is the InChIKey of 6-tert-butyl-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is YAUWKQWVSJRYAB-LLVKDONJSA-N. The full InChI is InChI=1S/C15H21N7S/c1-15(2,3)12-8-22-13(18-12)23-14(19-22)21-6-4-5-11(21)7-20-10-16-9-17-20/h8-11H,4-7H2,1-3H3/t11-/m1/s1.
What are the key properties of 6-tert-butyl-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole?
6-tert-butyl-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 331.45 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 95305570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).