N-[1-[4-(cyclopropylsulfanylamino)-2-pyridinyl]-2-(3-fluoroazetidin-1-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide

C₂₃H₂₆FN₇O₂S₂ — CID 163271764

About N-[1-[4-(cyclopropylsulfanylamino)-2-pyridinyl]-2-(3-fluoroazetidin-1-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide

N-[1-[4-(cyclopropylsulfanylamino)-2-pyridinyl]-2-(3-fluoroazetidin-1-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide (PubChem CID 163271764) has the molecular formula C₂₃H₂₆FN₇O₂S₂ and a molecular weight of 515.64 g/mol. Its IUPAC name is N-[1-[4-(cyclopropylsulfanylamino)-2-pyridinyl]-2-(3-fluoroazetidin-1-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-(cyclopropylsulfanylamino)-2-pyridinyl]-2-(3-fluoroazetidin-1-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
• PubChem CID: 163271764
• Molecular Formula: C₂₃H₂₆FN₇O₂S₂
• Molecular Weight: 515.64 g/mol
• Exact Mass: 515.16
• IUPAC Name: N-[1-[4-(cyclopropylsulfanylamino)-2-pyridinyl]-2-(3-fluoroazetidin-1-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
• SMILES: CCOc1cncc(-c2cnc(C(=O)NC(CN3CC(F)C3)c3cc(NSC4CC4)ccn3)s2)n1
• InChI: InChI=1S/C23H26FN7O2S2/c1-2-33-21-10-25-8-18(28-21)20-9-27-23(34-20)22(32)29-19(13-31-11-14(24)12-31)17-7-15(5-6-26-17)30-35-16-3-4-16/h5-10,14,16,19H,2-4,11-13H2,1H3,(H,26,30)(H,29,32)
• InChIKey: DDMQSGAXOBFHDX-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 105.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.64
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(cyclopropylsulfanylamino)-2-pyridinyl]-2-(3-fluoroazetidin-1-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?

The IUPAC name of N-[1-[4-(cyclopropylsulfanylamino)-2-pyridinyl]-2-(3-fluoroazetidin-1-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide (CID 163271764) is N-[1-[4-(cyclopropylsulfanylamino)-2-pyridinyl]-2-(3-fluoroazetidin-1-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide.

What is the SMILES notation for N-[1-[4-(cyclopropylsulfanylamino)-2-pyridinyl]-2-(3-fluoroazetidin-1-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?

The canonical SMILES for N-[1-[4-(cyclopropylsulfanylamino)-2-pyridinyl]-2-(3-fluoroazetidin-1-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide is CCOc1cncc(-c2cnc(C(=O)NC(CN3CC(F)C3)c3cc(NSC4CC4)ccn3)s2)n1.

What is the InChIKey of N-[1-[4-(cyclopropylsulfanylamino)-2-pyridinyl]-2-(3-fluoroazetidin-1-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?

The InChIKey is DDMQSGAXOBFHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN7O2S2/c1-2-33-21-10-25-8-18(28-21)20-9-27-23(34-20)22(32)29-19(13-31-11-14(24)12-31)17-7-15(5-6-26-17)30-35-16-3-4-16/h5-10,14,16,19H,2-4,11-13H2,1H3,(H,26,30)(H,29,32).

What are the key properties of N-[1-[4-(cyclopropylsulfanylamino)-2-pyridinyl]-2-(3-fluoroazetidin-1-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?

N-[1-[4-(cyclopropylsulfanylamino)-2-pyridinyl]-2-(3-fluoroazetidin-1-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide has a molecular weight of 515.64 g/mol, XLogP of 3.74, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(cyclopropylsulfanylamino)-2-pyridinyl]-2-(3-fluoroazetidin-1-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 163271764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163271764 — identifiers, structure, computed properties (public domain)

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