(1S,5R)-8-[6-[[4-[2-[(1S)-1-hydroxyethyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile

C23H24N6O2S2 — CID 121476968

About (1S,5R)-8-[6-[[4-[2-[(1S)-1-hydroxyethyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile

(1S,5R)-8-[6-[[4-[2-[(1S)-1-hydroxyethyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile (PubChem CID 121476968) has the molecular formula C23H24N6O2S2 and a molecular weight of 480.62 g/mol. Its IUPAC name is (1S,5R)-8-[6-[[4-[2-[(1S)-1-hydroxyethyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile.

Molecular Properties

• Compound Name: (1S,5R)-8-[6-[[4-[2-[(1S)-1-hydroxyethyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile
• PubChem CID: 121476968
• Molecular Formula: C23H24N6O2S2
• Molecular Weight: 480.62 g/mol
• Exact Mass: 480.14
• IUPAC Name: (1S,5R)-8-[6-[[4-[2-[(1S)-1-hydroxyethyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile
• SMILES: Cc1nc([C@H](C)O)sc1-c1csc(Nc2ccc(C(=O)N3[C@@H]4CC[C@H]3CC(C#N)C4)cn2)n1
• InChI: InChI=1S/C23H24N6O2S2/c1-12-20(33-21(26-12)13(2)30)18-11-32-23(27-18)28-19-6-3-15(10-25-19)22(31)29-16-4-5-17(29)8-14(7-16)9-24/h3,6,10-11,13-14,16-17,30H,4-5,7-8H2,1-2H3,(H,25,27,28)/t13-,14?,16-,17+/m0/s1
• InChIKey: WJPHQHKJBNXGGT-YTTRVJOFSA-N
• XLogP: 4.67
• TPSA: 115.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.62
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-8-[6-[[4-[2-[(1S)-1-hydroxyethyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile?

The IUPAC name of (1S,5R)-8-[6-[[4-[2-[(1S)-1-hydroxyethyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile (CID 121476968) is (1S,5R)-8-[6-[[4-[2-[(1S)-1-hydroxyethyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile.

What is the SMILES notation for (1S,5R)-8-[6-[[4-[2-[(1S)-1-hydroxyethyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile?

The canonical SMILES for (1S,5R)-8-[6-[[4-[2-[(1S)-1-hydroxyethyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile is Cc1nc([C@H](C)O)sc1-c1csc(Nc2ccc(C(=O)N3[C@@H]4CC[C@H]3CC(C#N)C4)cn2)n1.

What is the InChIKey of (1S,5R)-8-[6-[[4-[2-[(1S)-1-hydroxyethyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile?

The InChIKey is WJPHQHKJBNXGGT-YTTRVJOFSA-N. The full InChI is InChI=1S/C23H24N6O2S2/c1-12-20(33-21(26-12)13(2)30)18-11-32-23(27-18)28-19-6-3-15(10-25-19)22(31)29-16-4-5-17(29)8-14(7-16)9-24/h3,6,10-11,13-14,16-17,30H,4-5,7-8H2,1-2H3,(H,25,27,28)/t13-,14?,16-,17+/m0/s1.

What are the key properties of (1S,5R)-8-[6-[[4-[2-[(1S)-1-hydroxyethyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile?

(1S,5R)-8-[6-[[4-[2-[(1S)-1-hydroxyethyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile has a molecular weight of 480.62 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R)-8-[6-[[4-[2-[(1S)-1-hydroxyethyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile is sourced from PubChem (CID 121476968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).