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

C₂₅H₃₂N₈O₂S₂ — CID 163271787

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

N-[1-[4-(cyclopropylsulfanylamino)-2-pyridinyl]-2-(4-methylpiperazin-1-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide (PubChem CID 163271787) has the molecular formula C₂₅H₃₂N₈O₂S₂ and a molecular weight of 540.72 g/mol. Its IUPAC name is N-[1-[4-(cyclopropylsulfanylamino)-2-pyridinyl]-2-(4-methylpiperazin-1-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-(cyclopropylsulfanylamino)-2-pyridinyl]-2-(4-methylpiperazin-1-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
• PubChem CID: 163271787
• Molecular Formula: C₂₅H₃₂N₈O₂S₂
• Molecular Weight: 540.72 g/mol
• Exact Mass: 540.21
• IUPAC Name: N-[1-[4-(cyclopropylsulfanylamino)-2-pyridinyl]-2-(4-methylpiperazin-1-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
• SMILES: CCOc1cncc(-c2cnc(C(=O)NC(CN3CCN(C)CC3)c3cc(NSC4CC4)ccn3)s2)n1
• InChI: InChI=1S/C25H32N8O2S2/c1-3-35-23-15-26-13-20(29-23)22-14-28-25(36-22)24(34)30-21(16-33-10-8-32(2)9-11-33)19-12-17(6-7-27-19)31-37-18-4-5-18/h6-7,12-15,18,21H,3-5,8-11,16H2,1-2H3,(H,27,31)(H,30,34)
• InChIKey: KFPFCGMZWYDVQW-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 108.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.72
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-(4-methylpiperazin-1-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?

The IUPAC name of N-[1-[4-(cyclopropylsulfanylamino)-2-pyridinyl]-2-(4-methylpiperazin-1-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide (CID 163271787) is N-[1-[4-(cyclopropylsulfanylamino)-2-pyridinyl]-2-(4-methylpiperazin-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-(4-methylpiperazin-1-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?

The canonical SMILES for N-[1-[4-(cyclopropylsulfanylamino)-2-pyridinyl]-2-(4-methylpiperazin-1-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide is CCOc1cncc(-c2cnc(C(=O)NC(CN3CCN(C)CC3)c3cc(NSC4CC4)ccn3)s2)n1.

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

The InChIKey is KFPFCGMZWYDVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O2S2/c1-3-35-23-15-26-13-20(29-23)22-14-28-25(36-22)24(34)30-21(16-33-10-8-32(2)9-11-33)19-12-17(6-7-27-19)31-37-18-4-5-18/h6-7,12-15,18,21H,3-5,8-11,16H2,1-2H3,(H,27,31)(H,30,34).

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

N-[1-[4-(cyclopropylsulfanylamino)-2-pyridinyl]-2-(4-methylpiperazin-1-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide has a molecular weight of 540.72 g/mol, XLogP of 3.33, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(cyclopropylsulfanylamino)-2-pyridinyl]-2-(4-methylpiperazin-1-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 163271787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163271787 — identifiers, structure, computed properties (public domain)

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