4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(2-methylsulfanylpyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide

C27H32N6O4S — CID 59495505

About 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(2-methylsulfanylpyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide

4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(2-methylsulfanylpyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide (PubChem CID 59495505) has the molecular formula C27H32N6O4S and a molecular weight of 536.66 g/mol. Its IUPAC name is 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(2-methylsulfanylpyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(2-methylsulfanylpyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide
• PubChem CID: 59495505
• Molecular Formula: C27H32N6O4S
• Molecular Weight: 536.66 g/mol
• Exact Mass: 536.22
• IUPAC Name: 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(2-methylsulfanylpyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide
• SMILES: [H]/N=C(\N)c1ccc(NC(C(=O)NNC(=O)c2cccnc2SC)c2ccc(OC(C)C)c(OCC)c2)cc1
• InChI: InChI=1S/C27H32N6O4S/c1-5-36-22-15-18(10-13-21(22)37-16(2)3)23(31-19-11-8-17(9-12-19)24(28)29)26(35)33-32-25(34)20-7-6-14-30-27(20)38-4/h6-16,23,31H,5H2,1-4H3,(H3,28,29)(H,32,34)(H,33,35)
• InChIKey: XUHHDRFPAXIPES-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 151.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.66
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(2-methylsulfanylpyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide?

The IUPAC name of 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(2-methylsulfanylpyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide (CID 59495505) is 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(2-methylsulfanylpyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide.

What is the SMILES notation for 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(2-methylsulfanylpyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide?

The canonical SMILES for 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(2-methylsulfanylpyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NC(C(=O)NNC(=O)c2cccnc2SC)c2ccc(OC(C)C)c(OCC)c2)cc1.

What is the InChIKey of 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(2-methylsulfanylpyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide?

The InChIKey is XUHHDRFPAXIPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O4S/c1-5-36-22-15-18(10-13-21(22)37-16(2)3)23(31-19-11-8-17(9-12-19)24(28)29)26(35)33-32-25(34)20-7-6-14-30-27(20)38-4/h6-16,23,31H,5H2,1-4H3,(H3,28,29)(H,32,34)(H,33,35).

What are the key properties of 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(2-methylsulfanylpyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide?

4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(2-methylsulfanylpyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide has a molecular weight of 536.66 g/mol, XLogP of 3.89, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(2-methylsulfanylpyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide is sourced from PubChem (CID 59495505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).