[5-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2-methoxy-4-methylphenyl]-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)methanone

C₁₉H₂₄N₄O₂S₂ — CID 167084689

About [5-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2-methoxy-4-methylphenyl]-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)methanone

[5-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2-methoxy-4-methylphenyl]-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)methanone (PubChem CID 167084689) has the molecular formula C₁₉H₂₄N₄O₂S₂ and a molecular weight of 404.56 g/mol. Its IUPAC name is [5-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2-methoxy-4-methylphenyl]-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)methanone.

Molecular Properties

• Compound Name: [5-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2-methoxy-4-methylphenyl]-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)methanone
• PubChem CID: 167084689
• Molecular Formula: C₁₉H₂₄N₄O₂S₂
• Molecular Weight: 404.56 g/mol
• Exact Mass: 404.13
• IUPAC Name: [5-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2-methoxy-4-methylphenyl]-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)methanone
• SMILES: COc1cc(C)c(Sc2cnc(N)s2)cc1C(=O)N1CC2(CCN(C)C2)C1
• InChI: InChI=1S/C19H24N4O2S2/c1-12-6-14(25-3)13(7-15(12)26-16-8-21-18(20)27-16)17(24)23-10-19(11-23)4-5-22(2)9-19/h6-8H,4-5,9-11H2,1-3H3,(H2,20,21)
• InChIKey: BSHJBPQSTYPLLW-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 71.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.56
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [5-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2-methoxy-4-methylphenyl]-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)methanone?

The IUPAC name of [5-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2-methoxy-4-methylphenyl]-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)methanone (CID 167084689) is [5-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2-methoxy-4-methylphenyl]-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)methanone.

What is the SMILES notation for [5-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2-methoxy-4-methylphenyl]-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)methanone?

The canonical SMILES for [5-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2-methoxy-4-methylphenyl]-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)methanone is COc1cc(C)c(Sc2cnc(N)s2)cc1C(=O)N1CC2(CCN(C)C2)C1.

What is the InChIKey of [5-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2-methoxy-4-methylphenyl]-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)methanone?

The InChIKey is BSHJBPQSTYPLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S2/c1-12-6-14(25-3)13(7-15(12)26-16-8-21-18(20)27-16)17(24)23-10-19(11-23)4-5-22(2)9-19/h6-8H,4-5,9-11H2,1-3H3,(H2,20,21).

What are the key properties of [5-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2-methoxy-4-methylphenyl]-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)methanone?

[5-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2-methoxy-4-methylphenyl]-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)methanone has a molecular weight of 404.56 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2-methoxy-4-methylphenyl]-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)methanone is sourced from PubChem (CID 167084689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 167084689 — identifiers, structure, computed properties (public domain)

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