5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[[1-(dimethylamino)-4-methoxycyclohexyl]methyl]-3-hydroxy-4-oxopyridine-2-carbaldehyde

C25H28F2N4O4S — CID 139374744

About 5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[[1-(dimethylamino)-4-methoxycyclohexyl]methyl]-3-hydroxy-4-oxopyridine-2-carbaldehyde

5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[[1-(dimethylamino)-4-methoxycyclohexyl]methyl]-3-hydroxy-4-oxopyridine-2-carbaldehyde (PubChem CID 139374744) has the molecular formula C25H28F2N4O4S and a molecular weight of 518.59 g/mol. Its IUPAC name is 5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[[1-(dimethylamino)-4-methoxycyclohexyl]methyl]-3-hydroxy-4-oxopyridine-2-carbaldehyde.

Molecular Properties

• Compound Name: 5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[[1-(dimethylamino)-4-methoxycyclohexyl]methyl]-3-hydroxy-4-oxopyridine-2-carbaldehyde
• PubChem CID: 139374744
• Molecular Formula: C25H28F2N4O4S
• Molecular Weight: 518.59 g/mol
• Exact Mass: 518.18
• IUPAC Name: 5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[[1-(dimethylamino)-4-methoxycyclohexyl]methyl]-3-hydroxy-4-oxopyridine-2-carbaldehyde
• SMILES: COC1CCC(Cn2cc(-c3nnc(Cc4ccc(F)cc4F)s3)c(=O)c(O)c2C=O)(N(C)C)CC1
• InChI: InChI=1S/C25H28F2N4O4S/c1-30(2)25(8-6-17(35-3)7-9-25)14-31-12-18(22(33)23(34)20(31)13-32)24-29-28-21(36-24)10-15-4-5-16(26)11-19(15)27/h4-5,11-13,17,34H,6-10,14H2,1-3H3
• InChIKey: SPLRPZSSVSKSNN-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 97.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.59
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[[1-(dimethylamino)-4-methoxycyclohexyl]methyl]-3-hydroxy-4-oxopyridine-2-carbaldehyde?

The IUPAC name of 5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[[1-(dimethylamino)-4-methoxycyclohexyl]methyl]-3-hydroxy-4-oxopyridine-2-carbaldehyde (CID 139374744) is 5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[[1-(dimethylamino)-4-methoxycyclohexyl]methyl]-3-hydroxy-4-oxopyridine-2-carbaldehyde.

What is the SMILES notation for 5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[[1-(dimethylamino)-4-methoxycyclohexyl]methyl]-3-hydroxy-4-oxopyridine-2-carbaldehyde?

The canonical SMILES for 5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[[1-(dimethylamino)-4-methoxycyclohexyl]methyl]-3-hydroxy-4-oxopyridine-2-carbaldehyde is COC1CCC(Cn2cc(-c3nnc(Cc4ccc(F)cc4F)s3)c(=O)c(O)c2C=O)(N(C)C)CC1.

What is the InChIKey of 5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[[1-(dimethylamino)-4-methoxycyclohexyl]methyl]-3-hydroxy-4-oxopyridine-2-carbaldehyde?

The InChIKey is SPLRPZSSVSKSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N4O4S/c1-30(2)25(8-6-17(35-3)7-9-25)14-31-12-18(22(33)23(34)20(31)13-32)24-29-28-21(36-24)10-15-4-5-16(26)11-19(15)27/h4-5,11-13,17,34H,6-10,14H2,1-3H3.

What are the key properties of 5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[[1-(dimethylamino)-4-methoxycyclohexyl]methyl]-3-hydroxy-4-oxopyridine-2-carbaldehyde?

5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[[1-(dimethylamino)-4-methoxycyclohexyl]methyl]-3-hydroxy-4-oxopyridine-2-carbaldehyde has a molecular weight of 518.59 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[[1-(dimethylamino)-4-methoxycyclohexyl]methyl]-3-hydroxy-4-oxopyridine-2-carbaldehyde is sourced from PubChem (CID 139374744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).