5-[[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]methyl]-4-chloro-2-pyrrolidin-1-yl-1,3-thiazole

C16H24ClN3S — CID 74245660

IUPAC5-[[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]methyl]-4-chloro-2-pyrrolidin-1-yl-1,3-thiazole
SMILESClc1nc(N2CCCC2)sc1CN1C[C@@H]2CCC[C@H](C2)C1
InChIInChI=1S/C16H24ClN3S/c17-15-14(21-16(18-15)20-6-1-2-7-20)11-19-9-12-4-3-5-13(8-12)10-19/h12-13H,1-11H2/t12-,13-/m1/s1
InChIKeyOKVINBIJFBNKMU-CHWSQXEVSA-N
MW325.91 g/mol
LogP4.02
Rot. Bonds3

About 5-[[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]methyl]-4-chloro-2-pyrrolidin-1-yl-1,3-thiazole

5-[[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]methyl]-4-chloro-2-pyrrolidin-1-yl-1,3-thiazole (PubChem CID 74245660) has the molecular formula C16H24ClN3S and a molecular weight of 325.91 g/mol. Its IUPAC name is 5-[[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]methyl]-4-chloro-2-pyrrolidin-1-yl-1,3-thiazole.

Molecular Properties

Compound Name5-[[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]methyl]-4-chloro-2-pyrrolidin-1-yl-1,3-thiazole
PubChem CID74245660
Molecular FormulaC16H24ClN3S
Molecular Weight325.91 g/mol
Exact Mass325.14
IUPAC Name5-[[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]methyl]-4-chloro-2-pyrrolidin-1-yl-1,3-thiazole
SMILESClc1nc(N2CCCC2)sc1CN1C[C@@H]2CCC[C@H](C2)C1
InChIInChI=1S/C16H24ClN3S/c17-15-14(21-16(18-15)20-6-1-2-7-20)11-19-9-12-4-3-5-13(8-12)10-19/h12-13H,1-11H2/t12-,13-/m1/s1
InChIKeyOKVINBIJFBNKMU-CHWSQXEVSA-N
XLogP4.02
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.91
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]methyl]-4-chloro-2-pyrrolidin-1-yl-1,3-thiazole?
The IUPAC name of 5-[[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]methyl]-4-chloro-2-pyrrolidin-1-yl-1,3-thiazole (CID 74245660) is 5-[[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]methyl]-4-chloro-2-pyrrolidin-1-yl-1,3-thiazole.
What is the SMILES notation for 5-[[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]methyl]-4-chloro-2-pyrrolidin-1-yl-1,3-thiazole?
The canonical SMILES for 5-[[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]methyl]-4-chloro-2-pyrrolidin-1-yl-1,3-thiazole is Clc1nc(N2CCCC2)sc1CN1C[C@@H]2CCC[C@H](C2)C1.
What is the InChIKey of 5-[[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]methyl]-4-chloro-2-pyrrolidin-1-yl-1,3-thiazole?
The InChIKey is OKVINBIJFBNKMU-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H24ClN3S/c17-15-14(21-16(18-15)20-6-1-2-7-20)11-19-9-12-4-3-5-13(8-12)10-19/h12-13H,1-11H2/t12-,13-/m1/s1.
What are the key properties of 5-[[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]methyl]-4-chloro-2-pyrrolidin-1-yl-1,3-thiazole?
5-[[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]methyl]-4-chloro-2-pyrrolidin-1-yl-1,3-thiazole has a molecular weight of 325.91 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]methyl]-4-chloro-2-pyrrolidin-1-yl-1,3-thiazole is sourced from PubChem (CID 74245660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).