(1-methylidene-1-oxo-1,4-thiazepan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone

C₂₃H₂₃N₅O₂S — CID 158866681

About (1-methylidene-1-oxo-1,4-thiazepan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone

(1-methylidene-1-oxo-1,4-thiazepan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone (PubChem CID 158866681) has the molecular formula C₂₃H₂₃N₅O₂S and a molecular weight of 433.54 g/mol. Its IUPAC name is (1-methylidene-1-oxo-1,4-thiazepan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone.

Molecular Properties

• Compound Name: (1-methylidene-1-oxo-1,4-thiazepan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone
• PubChem CID: 158866681
• Molecular Formula: C₂₃H₂₃N₅O₂S
• Molecular Weight: 433.54 g/mol
• Exact Mass: 433.16
• IUPAC Name: (1-methylidene-1-oxo-1,4-thiazepan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone
• SMILES: C=S1(=O)CCCN(C(=O)c2cccc3cc(Nc4n[nH]c5cccnc45)ccc23)CC1
• InChI: InChI=1S/C23H23N5O2S/c1-31(30)13-4-11-28(12-14-31)23(29)19-6-2-5-16-15-17(8-9-18(16)19)25-22-21-20(26-27-22)7-3-10-24-21/h2-3,5-10,15H,1,4,11-14H2,(H2,25,26,27)
• InChIKey: FAKHZEUXNYMJRQ-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.54
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-methylidene-1-oxo-1,4-thiazepan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone?

The IUPAC name of (1-methylidene-1-oxo-1,4-thiazepan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone (CID 158866681) is (1-methylidene-1-oxo-1,4-thiazepan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone.

What is the SMILES notation for (1-methylidene-1-oxo-1,4-thiazepan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone?

The canonical SMILES for (1-methylidene-1-oxo-1,4-thiazepan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone is C=S1(=O)CCCN(C(=O)c2cccc3cc(Nc4n[nH]c5cccnc45)ccc23)CC1.

What is the InChIKey of (1-methylidene-1-oxo-1,4-thiazepan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone?

The InChIKey is FAKHZEUXNYMJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2S/c1-31(30)13-4-11-28(12-14-31)23(29)19-6-2-5-16-15-17(8-9-18(16)19)25-22-21-20(26-27-22)7-3-10-24-21/h2-3,5-10,15H,1,4,11-14H2,(H2,25,26,27).

What are the key properties of (1-methylidene-1-oxo-1,4-thiazepan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone?

(1-methylidene-1-oxo-1,4-thiazepan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone has a molecular weight of 433.54 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylidene-1-oxo-1,4-thiazepan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone is sourced from PubChem (CID 158866681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158866681 — identifiers, structure, computed properties (public domain)

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