N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-[6-methoxy-2-(4-methoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C29H25N5O5S — CID 155813710

About N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-[6-methoxy-2-(4-methoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-[6-methoxy-2-(4-methoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 155813710) has the molecular formula C29H25N5O5S and a molecular weight of 555.62 g/mol. Its IUPAC name is N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-[6-methoxy-2-(4-methoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-[6-methoxy-2-(4-methoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 155813710
• Molecular Formula: C29H25N5O5S
• Molecular Weight: 555.62 g/mol
• Exact Mass: 555.16
• IUPAC Name: N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-[6-methoxy-2-(4-methoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• SMILES: COc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4ccc(/C(C)=N\O)cc4)o3)c3cc(OC)ccc3n2)cc1
• InChI: InChI=1S/C29H25N5O5S/c1-17(34-36)18-4-8-20(9-5-18)30-27(35)16-40-29-33-32-28(39-29)24-15-26(19-6-10-21(37-2)11-7-19)31-25-13-12-22(38-3)14-23(24)25/h4-15,36H,16H2,1-3H3,(H,30,35)/b34-17-
• InChIKey: UTPXQIOIJYYUIQ-DLCNMLRHSA-N
• XLogP: 5.90
• TPSA: 131.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.62
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-[6-methoxy-2-(4-methoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-[6-methoxy-2-(4-methoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 155813710) is N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-[6-methoxy-2-(4-methoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-[6-methoxy-2-(4-methoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-[6-methoxy-2-(4-methoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is COc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4ccc(/C(C)=N\O)cc4)o3)c3cc(OC)ccc3n2)cc1.

What is the InChIKey of N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-[6-methoxy-2-(4-methoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is UTPXQIOIJYYUIQ-DLCNMLRHSA-N. The full InChI is InChI=1S/C29H25N5O5S/c1-17(34-36)18-4-8-20(9-5-18)30-27(35)16-40-29-33-32-28(39-29)24-15-26(19-6-10-21(37-2)11-7-19)31-25-13-12-22(38-3)14-23(24)25/h4-15,36H,16H2,1-3H3,(H,30,35)/b34-17-.

What are the key properties of N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-[6-methoxy-2-(4-methoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-[6-methoxy-2-(4-methoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 555.62 g/mol, XLogP of 5.90, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-[6-methoxy-2-(4-methoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 155813710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).