6-tert-butyl-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole

C16H25N5S — CID 97262688

IUPAC6-tert-butyl-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole
SMILESCC(C)(C)c1cn2nc(N3CC[C@H](N4CCCC4)C3)sc2n1
InChIInChI=1S/C16H25N5S/c1-16(2,3)13-11-21-14(17-13)22-15(18-21)20-9-6-12(10-20)19-7-4-5-8-19/h11-12H,4-10H2,1-3H3/t12-/m0/s1
InChIKeyNQCXFCJZPUQAFX-LBPRGKRZSA-N
MW319.48 g/mol
LogP2.76
Rot. Bonds2

About 6-tert-butyl-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole

6-tert-butyl-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 97262688) has the molecular formula C16H25N5S and a molecular weight of 319.48 g/mol. Its IUPAC name is 6-tert-butyl-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-tert-butyl-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole
PubChem CID97262688
Molecular FormulaC16H25N5S
Molecular Weight319.48 g/mol
Exact Mass319.18
IUPAC Name6-tert-butyl-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole
SMILESCC(C)(C)c1cn2nc(N3CC[C@H](N4CCCC4)C3)sc2n1
InChIInChI=1S/C16H25N5S/c1-16(2,3)13-11-21-14(17-13)22-15(18-21)20-9-6-12(10-20)19-7-4-5-8-19/h11-12H,4-10H2,1-3H3/t12-/m0/s1
InChIKeyNQCXFCJZPUQAFX-LBPRGKRZSA-N
XLogP2.76
TPSA36.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.48
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 6-tert-butyl-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole (CID 97262688) is 6-tert-butyl-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-tert-butyl-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 6-tert-butyl-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole is CC(C)(C)c1cn2nc(N3CC[C@H](N4CCCC4)C3)sc2n1.
What is the InChIKey of 6-tert-butyl-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is NQCXFCJZPUQAFX-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H25N5S/c1-16(2,3)13-11-21-14(17-13)22-15(18-21)20-9-6-12(10-20)19-7-4-5-8-19/h11-12H,4-10H2,1-3H3/t12-/m0/s1.
What are the key properties of 6-tert-butyl-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole?
6-tert-butyl-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 319.48 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 97262688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).