N-[4-[4-[5-[4-(N'-hydroxycarbamimidoyl)phenoxy]pentoxy]phenyl]-2-phenyl-1,3-thiazol-5-yl]pyridine-3-carboxamide

C33H31N5O4S — CID 74401085

About N-[4-[4-[5-[4-(N'-hydroxycarbamimidoyl)phenoxy]pentoxy]phenyl]-2-phenyl-1,3-thiazol-5-yl]pyridine-3-carboxamide

N-[4-[4-[5-[4-(N'-hydroxycarbamimidoyl)phenoxy]pentoxy]phenyl]-2-phenyl-1,3-thiazol-5-yl]pyridine-3-carboxamide (PubChem CID 74401085) has the molecular formula C33H31N5O4S and a molecular weight of 593.71 g/mol. Its IUPAC name is N-[4-[4-[5-[4-(N'-hydroxycarbamimidoyl)phenoxy]pentoxy]phenyl]-2-phenyl-1,3-thiazol-5-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[5-[4-(N'-hydroxycarbamimidoyl)phenoxy]pentoxy]phenyl]-2-phenyl-1,3-thiazol-5-yl]pyridine-3-carboxamide
• PubChem CID: 74401085
• Molecular Formula: C33H31N5O4S
• Molecular Weight: 593.71 g/mol
• Exact Mass: 593.21
• IUPAC Name: N-[4-[4-[5-[4-(N'-hydroxycarbamimidoyl)phenoxy]pentoxy]phenyl]-2-phenyl-1,3-thiazol-5-yl]pyridine-3-carboxamide
• SMILES: NC(=NO)c1ccc(OCCCCCOc2ccc(-c3nc(-c4ccccc4)sc3NC(=O)c3cccnc3)cc2)cc1
• InChI: InChI=1S/C33H31N5O4S/c34-30(38-40)24-13-17-28(18-14-24)42-21-6-2-5-20-41-27-15-11-23(12-16-27)29-33(37-31(39)26-10-7-19-35-22-26)43-32(36-29)25-8-3-1-4-9-25/h1,3-4,7-19,22,40H,2,5-6,20-21H2,(H2,34,38)(H,37,39)
• InChIKey: AEOAUVPSGQLZKA-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 131.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.71
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[5-[4-(N'-hydroxycarbamimidoyl)phenoxy]pentoxy]phenyl]-2-phenyl-1,3-thiazol-5-yl]pyridine-3-carboxamide?

The IUPAC name of N-[4-[4-[5-[4-(N'-hydroxycarbamimidoyl)phenoxy]pentoxy]phenyl]-2-phenyl-1,3-thiazol-5-yl]pyridine-3-carboxamide (CID 74401085) is N-[4-[4-[5-[4-(N'-hydroxycarbamimidoyl)phenoxy]pentoxy]phenyl]-2-phenyl-1,3-thiazol-5-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[4-[4-[5-[4-(N'-hydroxycarbamimidoyl)phenoxy]pentoxy]phenyl]-2-phenyl-1,3-thiazol-5-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[4-[4-[5-[4-(N'-hydroxycarbamimidoyl)phenoxy]pentoxy]phenyl]-2-phenyl-1,3-thiazol-5-yl]pyridine-3-carboxamide is NC(=NO)c1ccc(OCCCCCOc2ccc(-c3nc(-c4ccccc4)sc3NC(=O)c3cccnc3)cc2)cc1.

What is the InChIKey of N-[4-[4-[5-[4-(N'-hydroxycarbamimidoyl)phenoxy]pentoxy]phenyl]-2-phenyl-1,3-thiazol-5-yl]pyridine-3-carboxamide?

The InChIKey is AEOAUVPSGQLZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5O4S/c34-30(38-40)24-13-17-28(18-14-24)42-21-6-2-5-20-41-27-15-11-23(12-16-27)29-33(37-31(39)26-10-7-19-35-22-26)43-32(36-29)25-8-3-1-4-9-25/h1,3-4,7-19,22,40H,2,5-6,20-21H2,(H2,34,38)(H,37,39).

What are the key properties of N-[4-[4-[5-[4-(N'-hydroxycarbamimidoyl)phenoxy]pentoxy]phenyl]-2-phenyl-1,3-thiazol-5-yl]pyridine-3-carboxamide?

N-[4-[4-[5-[4-(N'-hydroxycarbamimidoyl)phenoxy]pentoxy]phenyl]-2-phenyl-1,3-thiazol-5-yl]pyridine-3-carboxamide has a molecular weight of 593.71 g/mol, XLogP of 6.85, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[5-[4-(N'-hydroxycarbamimidoyl)phenoxy]pentoxy]phenyl]-2-phenyl-1,3-thiazol-5-yl]pyridine-3-carboxamide is sourced from PubChem (CID 74401085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).