sodium;5-(5-isocyano-3-pyridinyl)-N-(4-piperazin-1-yl-2-pyridinyl)-1,3-thiazol-2-amine;5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid;hydroxide

C36H36N13NaO3S2 — CID 161337232

About sodium;5-(5-isocyano-3-pyridinyl)-N-(4-piperazin-1-yl-2-pyridinyl)-1,3-thiazol-2-amine;5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid;hydroxide

sodium;5-(5-isocyano-3-pyridinyl)-N-(4-piperazin-1-yl-2-pyridinyl)-1,3-thiazol-2-amine;5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid;hydroxide (PubChem CID 161337232) has the molecular formula C36H36N13NaO3S2 and a molecular weight of 785.90 g/mol. Its IUPAC name is sodium;5-(5-isocyano-3-pyridinyl)-N-(4-piperazin-1-yl-2-pyridinyl)-1,3-thiazol-2-amine;5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid;hydroxide.

Molecular Properties

• Compound Name: sodium;5-(5-isocyano-3-pyridinyl)-N-(4-piperazin-1-yl-2-pyridinyl)-1,3-thiazol-2-amine;5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid;hydroxide
• PubChem CID: 161337232
• Molecular Formula: C36H36N13NaO3S2
• Molecular Weight: 785.90 g/mol
• Exact Mass: 785.24
• IUPAC Name: sodium;5-(5-isocyano-3-pyridinyl)-N-(4-piperazin-1-yl-2-pyridinyl)-1,3-thiazol-2-amine;5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid;hydroxide
• SMILES: O=C(O)c1cncc(-c2cnc(Nc3cc(N4CCNCC4)ccn3)s2)c1.[C-]#[N+]c1cncc(-c2cnc(Nc3cc(N4CCNCC4)ccn3)s2)c1.[Na+].[OH-]
• InChI: InChI=1S/C18H17N7S.C18H18N6O2S.Na.H2O/c1-19-14-8-13(10-21-11-14)16-12-23-18(26-16)24-17-9-15(2-3-22-17)25-6-4-20-5-7-25;25-17(26)13-7-12(9-20-10-13)15-11-22-18(27-15)23-16-8-14(1-2-21-16)24-5-3-19-4-6-24;;/h2-3,8-12,20H,4-7H2,(H,22,23,24);1-2,7-11,19H,3-6H2,(H,25,26)(H,21,22,23);;1H2/q;;+1;/p-1
• InChIKey: VMESNHFDWSDUBN-UHFFFAOYSA-M
• XLogP: 2.58
• TPSA: 203.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.90
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;5-(5-isocyano-3-pyridinyl)-N-(4-piperazin-1-yl-2-pyridinyl)-1,3-thiazol-2-amine;5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid;hydroxide?

The IUPAC name of sodium;5-(5-isocyano-3-pyridinyl)-N-(4-piperazin-1-yl-2-pyridinyl)-1,3-thiazol-2-amine;5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid;hydroxide (CID 161337232) is sodium;5-(5-isocyano-3-pyridinyl)-N-(4-piperazin-1-yl-2-pyridinyl)-1,3-thiazol-2-amine;5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid;hydroxide.

What is the SMILES notation for sodium;5-(5-isocyano-3-pyridinyl)-N-(4-piperazin-1-yl-2-pyridinyl)-1,3-thiazol-2-amine;5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid;hydroxide?

The canonical SMILES for sodium;5-(5-isocyano-3-pyridinyl)-N-(4-piperazin-1-yl-2-pyridinyl)-1,3-thiazol-2-amine;5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid;hydroxide is O=C(O)c1cncc(-c2cnc(Nc3cc(N4CCNCC4)ccn3)s2)c1.[C-]#[N+]c1cncc(-c2cnc(Nc3cc(N4CCNCC4)ccn3)s2)c1.[Na+].[OH-].

What is the InChIKey of sodium;5-(5-isocyano-3-pyridinyl)-N-(4-piperazin-1-yl-2-pyridinyl)-1,3-thiazol-2-amine;5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid;hydroxide?

The InChIKey is VMESNHFDWSDUBN-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H17N7S.C18H18N6O2S.Na.H2O/c1-19-14-8-13(10-21-11-14)16-12-23-18(26-16)24-17-9-15(2-3-22-17)25-6-4-20-5-7-25;25-17(26)13-7-12(9-20-10-13)15-11-22-18(27-15)23-16-8-14(1-2-21-16)24-5-3-19-4-6-24;;/h2-3,8-12,20H,4-7H2,(H,22,23,24);1-2,7-11,19H,3-6H2,(H,25,26)(H,21,22,23);;1H2/q;;+1;/p-1.

What are the key properties of sodium;5-(5-isocyano-3-pyridinyl)-N-(4-piperazin-1-yl-2-pyridinyl)-1,3-thiazol-2-amine;5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid;hydroxide?

sodium;5-(5-isocyano-3-pyridinyl)-N-(4-piperazin-1-yl-2-pyridinyl)-1,3-thiazol-2-amine;5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid;hydroxide has a molecular weight of 785.90 g/mol, XLogP of 2.58, 9 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;5-(5-isocyano-3-pyridinyl)-N-(4-piperazin-1-yl-2-pyridinyl)-1,3-thiazol-2-amine;5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid;hydroxide is sourced from PubChem (CID 161337232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).