[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1S,5R)-3-methylidene-8-azabicyclo[3.2.1]octan-8-yl]methanone

C22H23N5OS2 — CID 144814615

About [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1S,5R)-3-methylidene-8-azabicyclo[3.2.1]octan-8-yl]methanone

[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1S,5R)-3-methylidene-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 144814615) has the molecular formula C22H23N5OS2 and a molecular weight of 437.59 g/mol. Its IUPAC name is [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1S,5R)-3-methylidene-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

• Compound Name: [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1S,5R)-3-methylidene-8-azabicyclo[3.2.1]octan-8-yl]methanone
• PubChem CID: 144814615
• Molecular Formula: C22H23N5OS2
• Molecular Weight: 437.59 g/mol
• Exact Mass: 437.13
• IUPAC Name: [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1S,5R)-3-methylidene-8-azabicyclo[3.2.1]octan-8-yl]methanone
• SMILES: C=C1C[C@H]2CC[C@@H](C1)N2C(=O)c1ccc(Nc2nc(-c3sc(C)nc3C)cs2)nc1
• InChI: InChI=1S/C22H23N5OS2/c1-12-8-16-5-6-17(9-12)27(16)21(28)15-4-7-19(23-10-15)26-22-25-18(11-29-22)20-13(2)24-14(3)30-20/h4,7,10-11,16-17H,1,5-6,8-9H2,2-3H3,(H,23,25,26)/t16-,17+
• InChIKey: CDGORGQEKWQCSY-CALCHBBNSA-N
• XLogP: 5.35
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.59
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1S,5R)-3-methylidene-8-azabicyclo[3.2.1]octan-8-yl]methanone?

The IUPAC name of [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1S,5R)-3-methylidene-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 144814615) is [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1S,5R)-3-methylidene-8-azabicyclo[3.2.1]octan-8-yl]methanone.

What is the SMILES notation for [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1S,5R)-3-methylidene-8-azabicyclo[3.2.1]octan-8-yl]methanone?

The canonical SMILES for [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1S,5R)-3-methylidene-8-azabicyclo[3.2.1]octan-8-yl]methanone is C=C1C[C@H]2CC[C@@H](C1)N2C(=O)c1ccc(Nc2nc(-c3sc(C)nc3C)cs2)nc1.

What is the InChIKey of [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1S,5R)-3-methylidene-8-azabicyclo[3.2.1]octan-8-yl]methanone?

The InChIKey is CDGORGQEKWQCSY-CALCHBBNSA-N. The full InChI is InChI=1S/C22H23N5OS2/c1-12-8-16-5-6-17(9-12)27(16)21(28)15-4-7-19(23-10-15)26-22-25-18(11-29-22)20-13(2)24-14(3)30-20/h4,7,10-11,16-17H,1,5-6,8-9H2,2-3H3,(H,23,25,26)/t16-,17+.

What are the key properties of [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1S,5R)-3-methylidene-8-azabicyclo[3.2.1]octan-8-yl]methanone?

[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1S,5R)-3-methylidene-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 437.59 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1S,5R)-3-methylidene-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 144814615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).