1-[(1S,5R)-6-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone

C18H26N4O2S — CID 74246204

IUPAC1-[(1S,5R)-6-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
SMILESCC(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)c1cnc(CN3CCCC3)s1)C2
InChIInChI=1S/C18H26N4O2S/c1-13(23)21-9-14-4-5-15(11-21)22(10-14)18(24)16-8-19-17(25-16)12-20-6-2-3-7-20/h8,14-15H,2-7,9-12H2,1H3/t14-,15+/m0/s1
InChIKeyPYOBPIAYNAVFOY-LSDHHAIUSA-N
MW362.50 g/mol
LogP1.82
Rot. Bonds3

About 1-[(1S,5R)-6-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone

1-[(1S,5R)-6-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone (PubChem CID 74246204) has the molecular formula C18H26N4O2S and a molecular weight of 362.50 g/mol. Its IUPAC name is 1-[(1S,5R)-6-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,5R)-6-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
PubChem CID74246204
Molecular FormulaC18H26N4O2S
Molecular Weight362.50 g/mol
Exact Mass362.18
IUPAC Name1-[(1S,5R)-6-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
SMILESCC(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)c1cnc(CN3CCCC3)s1)C2
InChIInChI=1S/C18H26N4O2S/c1-13(23)21-9-14-4-5-15(11-21)22(10-14)18(24)16-8-19-17(25-16)12-20-6-2-3-7-20/h8,14-15H,2-7,9-12H2,1H3/t14-,15+/m0/s1
InChIKeyPYOBPIAYNAVFOY-LSDHHAIUSA-N
XLogP1.82
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-6-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
The IUPAC name of 1-[(1S,5R)-6-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone (CID 74246204) is 1-[(1S,5R)-6-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone.
What is the SMILES notation for 1-[(1S,5R)-6-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
The canonical SMILES for 1-[(1S,5R)-6-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone is CC(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)c1cnc(CN3CCCC3)s1)C2.
What is the InChIKey of 1-[(1S,5R)-6-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
The InChIKey is PYOBPIAYNAVFOY-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H26N4O2S/c1-13(23)21-9-14-4-5-15(11-21)22(10-14)18(24)16-8-19-17(25-16)12-20-6-2-3-7-20/h8,14-15H,2-7,9-12H2,1H3/t14-,15+/m0/s1.
What are the key properties of 1-[(1S,5R)-6-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
1-[(1S,5R)-6-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone has a molecular weight of 362.50 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-6-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone is sourced from PubChem (CID 74246204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).