N-[4-amino-2-(furan-3-yl)-5-[(3-hydroxy-3-methylbutyl)iminomethyl]phenyl]-2-(6-methyl-3-pyridinyl)-1,3-thiazole-4-carboxamide

C26H27N5O3S — CID 176659455

About N-[4-amino-2-(furan-3-yl)-5-[(3-hydroxy-3-methylbutyl)iminomethyl]phenyl]-2-(6-methyl-3-pyridinyl)-1,3-thiazole-4-carboxamide

N-[4-amino-2-(furan-3-yl)-5-[(3-hydroxy-3-methylbutyl)iminomethyl]phenyl]-2-(6-methyl-3-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 176659455) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is N-[4-amino-2-(furan-3-yl)-5-[(3-hydroxy-3-methylbutyl)iminomethyl]phenyl]-2-(6-methyl-3-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-amino-2-(furan-3-yl)-5-[(3-hydroxy-3-methylbutyl)iminomethyl]phenyl]-2-(6-methyl-3-pyridinyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 176659455
• Molecular Formula: C26H27N5O3S
• Molecular Weight: 489.60 g/mol
• Exact Mass: 489.18
• IUPAC Name: N-[4-amino-2-(furan-3-yl)-5-[(3-hydroxy-3-methylbutyl)iminomethyl]phenyl]-2-(6-methyl-3-pyridinyl)-1,3-thiazole-4-carboxamide
• SMILES: Cc1ccc(-c2nc(C(=O)Nc3cc(/C=N/CCC(C)(C)O)c(N)cc3-c3ccoc3)cs2)cn1
• InChI: InChI=1S/C26H27N5O3S/c1-16-4-5-17(13-29-16)25-31-23(15-35-25)24(32)30-22-10-19(12-28-8-7-26(2,3)33)21(27)11-20(22)18-6-9-34-14-18/h4-6,9-15,33H,7-8,27H2,1-3H3,(H,30,32)/b28-12+
• InChIKey: KPYQLMVNHIPXSS-KVSWJAHQSA-N
• XLogP: 5.19
• TPSA: 126.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.60
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-(furan-3-yl)-5-[(3-hydroxy-3-methylbutyl)iminomethyl]phenyl]-2-(6-methyl-3-pyridinyl)-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[4-amino-2-(furan-3-yl)-5-[(3-hydroxy-3-methylbutyl)iminomethyl]phenyl]-2-(6-methyl-3-pyridinyl)-1,3-thiazole-4-carboxamide (CID 176659455) is N-[4-amino-2-(furan-3-yl)-5-[(3-hydroxy-3-methylbutyl)iminomethyl]phenyl]-2-(6-methyl-3-pyridinyl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[4-amino-2-(furan-3-yl)-5-[(3-hydroxy-3-methylbutyl)iminomethyl]phenyl]-2-(6-methyl-3-pyridinyl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[4-amino-2-(furan-3-yl)-5-[(3-hydroxy-3-methylbutyl)iminomethyl]phenyl]-2-(6-methyl-3-pyridinyl)-1,3-thiazole-4-carboxamide is Cc1ccc(-c2nc(C(=O)Nc3cc(/C=N/CCC(C)(C)O)c(N)cc3-c3ccoc3)cs2)cn1.

What is the InChIKey of N-[4-amino-2-(furan-3-yl)-5-[(3-hydroxy-3-methylbutyl)iminomethyl]phenyl]-2-(6-methyl-3-pyridinyl)-1,3-thiazole-4-carboxamide?

The InChIKey is KPYQLMVNHIPXSS-KVSWJAHQSA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-16-4-5-17(13-29-16)25-31-23(15-35-25)24(32)30-22-10-19(12-28-8-7-26(2,3)33)21(27)11-20(22)18-6-9-34-14-18/h4-6,9-15,33H,7-8,27H2,1-3H3,(H,30,32)/b28-12+.

What are the key properties of N-[4-amino-2-(furan-3-yl)-5-[(3-hydroxy-3-methylbutyl)iminomethyl]phenyl]-2-(6-methyl-3-pyridinyl)-1,3-thiazole-4-carboxamide?

N-[4-amino-2-(furan-3-yl)-5-[(3-hydroxy-3-methylbutyl)iminomethyl]phenyl]-2-(6-methyl-3-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 489.60 g/mol, XLogP of 5.19, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-amino-2-(furan-3-yl)-5-[(3-hydroxy-3-methylbutyl)iminomethyl]phenyl]-2-(6-methyl-3-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 176659455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).