5-chloro-2-[cyclopropyl(sulfino)amino]-4-[2-[[5-(6-ethoxypyrazin-2-yl)pyridine-2-carbonyl]amino]propan-2-yl]-1,3-thiazole

C21H23ClN6O4S2 — CID 166881173

About 5-chloro-2-[cyclopropyl(sulfino)amino]-4-[2-[[5-(6-ethoxypyrazin-2-yl)pyridine-2-carbonyl]amino]propan-2-yl]-1,3-thiazole

5-chloro-2-[cyclopropyl(sulfino)amino]-4-[2-[[5-(6-ethoxypyrazin-2-yl)pyridine-2-carbonyl]amino]propan-2-yl]-1,3-thiazole (PubChem CID 166881173) has the molecular formula C21H23ClN6O4S2 and a molecular weight of 523.04 g/mol. Its IUPAC name is 5-chloro-2-[cyclopropyl(sulfino)amino]-4-[2-[[5-(6-ethoxypyrazin-2-yl)pyridine-2-carbonyl]amino]propan-2-yl]-1,3-thiazole.

Molecular Properties

• Compound Name: 5-chloro-2-[cyclopropyl(sulfino)amino]-4-[2-[[5-(6-ethoxypyrazin-2-yl)pyridine-2-carbonyl]amino]propan-2-yl]-1,3-thiazole
• PubChem CID: 166881173
• Molecular Formula: C21H23ClN6O4S2
• Molecular Weight: 523.04 g/mol
• Exact Mass: 522.09
• IUPAC Name: 5-chloro-2-[cyclopropyl(sulfino)amino]-4-[2-[[5-(6-ethoxypyrazin-2-yl)pyridine-2-carbonyl]amino]propan-2-yl]-1,3-thiazole
• SMILES: CCOc1cncc(-c2ccc(C(=O)NC(C)(C)c3nc(N(C4CC4)S(=O)O)sc3Cl)nc2)n1
• InChI: InChI=1S/C21H23ClN6O4S2/c1-4-32-16-11-23-10-15(25-16)12-5-8-14(24-9-12)19(29)27-21(2,3)17-18(22)33-20(26-17)28(34(30)31)13-6-7-13/h5,8-11,13H,4,6-7H2,1-3H3,(H,27,29)(H,30,31)
• InChIKey: LVGXABFFCPZDKE-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 130.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.04
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[cyclopropyl(sulfino)amino]-4-[2-[[5-(6-ethoxypyrazin-2-yl)pyridine-2-carbonyl]amino]propan-2-yl]-1,3-thiazole?

The IUPAC name of 5-chloro-2-[cyclopropyl(sulfino)amino]-4-[2-[[5-(6-ethoxypyrazin-2-yl)pyridine-2-carbonyl]amino]propan-2-yl]-1,3-thiazole (CID 166881173) is 5-chloro-2-[cyclopropyl(sulfino)amino]-4-[2-[[5-(6-ethoxypyrazin-2-yl)pyridine-2-carbonyl]amino]propan-2-yl]-1,3-thiazole.

What is the SMILES notation for 5-chloro-2-[cyclopropyl(sulfino)amino]-4-[2-[[5-(6-ethoxypyrazin-2-yl)pyridine-2-carbonyl]amino]propan-2-yl]-1,3-thiazole?

The canonical SMILES for 5-chloro-2-[cyclopropyl(sulfino)amino]-4-[2-[[5-(6-ethoxypyrazin-2-yl)pyridine-2-carbonyl]amino]propan-2-yl]-1,3-thiazole is CCOc1cncc(-c2ccc(C(=O)NC(C)(C)c3nc(N(C4CC4)S(=O)O)sc3Cl)nc2)n1.

What is the InChIKey of 5-chloro-2-[cyclopropyl(sulfino)amino]-4-[2-[[5-(6-ethoxypyrazin-2-yl)pyridine-2-carbonyl]amino]propan-2-yl]-1,3-thiazole?

The InChIKey is LVGXABFFCPZDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O4S2/c1-4-32-16-11-23-10-15(25-16)12-5-8-14(24-9-12)19(29)27-21(2,3)17-18(22)33-20(26-17)28(34(30)31)13-6-7-13/h5,8-11,13H,4,6-7H2,1-3H3,(H,27,29)(H,30,31).

What are the key properties of 5-chloro-2-[cyclopropyl(sulfino)amino]-4-[2-[[5-(6-ethoxypyrazin-2-yl)pyridine-2-carbonyl]amino]propan-2-yl]-1,3-thiazole?

5-chloro-2-[cyclopropyl(sulfino)amino]-4-[2-[[5-(6-ethoxypyrazin-2-yl)pyridine-2-carbonyl]amino]propan-2-yl]-1,3-thiazole has a molecular weight of 523.04 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[cyclopropyl(sulfino)amino]-4-[2-[[5-(6-ethoxypyrazin-2-yl)pyridine-2-carbonyl]amino]propan-2-yl]-1,3-thiazole is sourced from PubChem (CID 166881173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).