[(1S,5R)-3-amino-9-azabicyclo[3.3.1]nonan-9-yl]-[6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]methanone

C23H28N6O2S2 — CID 144814588

About [(1S,5R)-3-amino-9-azabicyclo[3.3.1]nonan-9-yl]-[6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]methanone

[(1S,5R)-3-amino-9-azabicyclo[3.3.1]nonan-9-yl]-[6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]methanone (PubChem CID 144814588) has the molecular formula C23H28N6O2S2 and a molecular weight of 484.65 g/mol. Its IUPAC name is [(1S,5R)-3-amino-9-azabicyclo[3.3.1]nonan-9-yl]-[6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]methanone.

Molecular Properties

• Compound Name: [(1S,5R)-3-amino-9-azabicyclo[3.3.1]nonan-9-yl]-[6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]methanone
• PubChem CID: 144814588
• Molecular Formula: C23H28N6O2S2
• Molecular Weight: 484.65 g/mol
• Exact Mass: 484.17
• IUPAC Name: [(1S,5R)-3-amino-9-azabicyclo[3.3.1]nonan-9-yl]-[6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]methanone
• SMILES: Cc1nc(C(C)O)sc1-c1csc(Nc2ccc(C(=O)N3[C@@H]4CCC[C@H]3CC(N)C4)cn2)n1
• InChI: InChI=1S/C23H28N6O2S2/c1-12-20(33-21(26-12)13(2)30)18-11-32-23(27-18)28-19-7-6-14(10-25-19)22(31)29-16-4-3-5-17(29)9-15(24)8-16/h6-7,10-11,13,15-17,30H,3-5,8-9,24H2,1-2H3,(H,25,27,28)/t13?,15?,16-,17+
• InChIKey: SMFIHBVABWSINP-BWPPORJPSA-N
• XLogP: 4.25
• TPSA: 117.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.65
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-amino-9-azabicyclo[3.3.1]nonan-9-yl]-[6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]methanone?

The IUPAC name of [(1S,5R)-3-amino-9-azabicyclo[3.3.1]nonan-9-yl]-[6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]methanone (CID 144814588) is [(1S,5R)-3-amino-9-azabicyclo[3.3.1]nonan-9-yl]-[6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]methanone.

What is the SMILES notation for [(1S,5R)-3-amino-9-azabicyclo[3.3.1]nonan-9-yl]-[6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]methanone?

The canonical SMILES for [(1S,5R)-3-amino-9-azabicyclo[3.3.1]nonan-9-yl]-[6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]methanone is Cc1nc(C(C)O)sc1-c1csc(Nc2ccc(C(=O)N3[C@@H]4CCC[C@H]3CC(N)C4)cn2)n1.

What is the InChIKey of [(1S,5R)-3-amino-9-azabicyclo[3.3.1]nonan-9-yl]-[6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]methanone?

The InChIKey is SMFIHBVABWSINP-BWPPORJPSA-N. The full InChI is InChI=1S/C23H28N6O2S2/c1-12-20(33-21(26-12)13(2)30)18-11-32-23(27-18)28-19-7-6-14(10-25-19)22(31)29-16-4-3-5-17(29)9-15(24)8-16/h6-7,10-11,13,15-17,30H,3-5,8-9,24H2,1-2H3,(H,25,27,28)/t13?,15?,16-,17+.

What are the key properties of [(1S,5R)-3-amino-9-azabicyclo[3.3.1]nonan-9-yl]-[6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]methanone?

[(1S,5R)-3-amino-9-azabicyclo[3.3.1]nonan-9-yl]-[6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]methanone has a molecular weight of 484.65 g/mol, XLogP of 4.25, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5R)-3-amino-9-azabicyclo[3.3.1]nonan-9-yl]-[6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]methanone is sourced from PubChem (CID 144814588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).